Li2V5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776130 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2V5O12

MP-ID

mp-776130

Elements

Sites

Density

2.8762

g/cm³

Volume

1,063.66

Å³

Cell a

9.1214

Cell b

9.2058

Cell c

12.6671

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.98	6.3336	5.9	(0,0,2)
15.36	5.7686	20.6	(1,1,1)
19.28	4.6029	11.3	(0,2,0)
19.46	4.5607	18.9	(2,0,0)
19.60	4.5292	72.2	(1,1,2)
20.70	4.2911	16.9	(2,0,1)
21.63	4.1093	47.7	(1,2,0)
22.75	3.9088	58.3	(1,2,1)
22.87	3.8893	55.5	(2,1,1)
23.18	3.8379	100.0	(0,1,3)
23.90	3.7235	13.4	(0,2,2)
24.05	3.7010	6.6	(2,0,2)
25.17	3.5375	15.3	(1,1,3)
25.84	3.4473	1.4	(1,2,2)
25.95	3.4339	64.8	(2,1,2)
27.53	3.2397	41.8	(2,2,0)
28.18	3.1668	24.0	(0,0,4)
28.44	3.1387	16.6	(2,2,1)
28.81	3.0984	2.8	(2,0,3)
29.96	2.9824	16.7	(0,3,1)
30.35	2.9449	11.7	(1,2,3)
30.44	2.9365	9.3	(2,1,3)
31.01	2.8843	12.2	(2,2,2)
31.44	2.8452	6.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.43917

eV/atom

Energy/atom

-8.15564

eV/atom

Energy above Hull

0.0336

eV/atom

Uncorrected Energy

-7.2744

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3041

J/mol·K

Ω Parameter

3.0981

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9790

smaller = more stable mixing

VEC

3.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7997

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaaebgmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776130

Reference Citation

The crystal structure and related material properties of Li2V5O12 were obtained from the Materials Project database (MP-ID: mp-776130, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li2V5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12142300
_cell_length_b   9.20584400
_cell_length_c   12.66710400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V5O12
_chemical_formula_sum   'Li8 V20 O48'
_cell_volume   1063.66175420
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.27192400  0.22177500  0.18846200  1.0
  Li  Li1  1  0.77192400  0.77822500  0.18846200  1.0
  Li  Li2  1  0.77192400  0.27822500  0.31153800  1.0
  Li  Li3  1  0.27192400  0.72177500  0.31153800  1.0
  Li  Li4  1  0.72807600  0.27822500  0.68846200  1.0
  Li  Li5  1  0.22807600  0.72177500  0.68846200  1.0
  Li  Li6  1  0.22807600  0.22177500  0.81153800  1.0
  Li  Li7  1  0.72807600  0.77822500  0.81153800  1.0
  V  V8  1  0.25000000  0.46675800  0.00000000  1.0
  V  V9  1  0.75000000  0.53324200  0.00000000  1.0
  V  V10  1  0.96823200  0.25329300  0.12053400  1.0
  V  V11  1  0.46823100  0.74670700  0.12053400  1.0
  V  V12  1  0.96823200  0.75329300  0.37946600  1.0
  V  V13  1  0.46823100  0.24670700  0.37946600  1.0
  V  V14  1  0.75000000  0.03324200  0.50000000  1.0
  V  V15  1  0.25000000  0.96675800  0.50000000  1.0
  V  V16  1  0.03176800  0.24670700  0.62053400  1.0
  V  V17  1  0.53176800  0.75329300  0.62053400  1.0
  V  V18  1  0.53176800  0.25329300  0.87946600  1.0
  V  V19  1  0.03176800  0.74670700  0.87946600  1.0
  V  V20  1  0.60484800  0.10162200  0.14184600  1.0
  V  V21  1  0.10484800  0.89837800  0.14184600  1.0
  V  V22  1  0.10484800  0.39837800  0.35815400  1.0
  V  V23  1  0.60484800  0.60162200  0.35815400  1.0
  V  V24  1  0.39515200  0.39837800  0.64184600  1.0
  V  V25  1  0.89515200  0.60162200  0.64184600  1.0
  V  V26  1  0.89515200  0.10162200  0.85815400  1.0
  V  V27  1  0.39515200  0.89837800  0.85815400  1.0
  O  O28  1  0.55617000  0.15500000  0.01701300  1.0
  O  O29  1  0.05617000  0.84500000  0.01701300  1.0
  O  O30  1  0.36910400  0.57572700  0.07204700  1.0
  O  O31  1  0.86910400  0.42427300  0.07204700  1.0
  O  O32  1  0.15761000  0.35335000  0.08840100  1.0
  O  O33  1  0.65761000  0.64665000  0.08840100  1.0
  O  O34  1  0.10014000  0.08851000  0.15871700  1.0
  O  O35  1  0.60014000  0.91149000  0.15871700  1.0
  O  O36  1  0.77926500  0.16431200  0.17277300  1.0
  O  O37  1  0.27926500  0.83568800  0.17277300  1.0
  O  O38  1  0.97686700  0.82135400  0.22965300  1.0
  O  O39  1  0.47686700  0.17864600  0.22965300  1.0
  O  O40  1  0.97686700  0.32135400  0.27034700  1.0
  O  O41  1  0.47686700  0.67864600  0.27034700  1.0
  O  O42  1  0.77926500  0.66431200  0.32722700  1.0
  O  O43  1  0.27926500  0.33568800  0.32722700  1.0
  O  O44  1  0.60014000  0.41149000  0.34128300  1.0
  O  O45  1  0.10014000  0.58851000  0.34128300  1.0
  O  O46  1  0.65761000  0.14665000  0.41159900  1.0
  O  O47  1  0.15761000  0.85335000  0.41159900  1.0
  O  O48  1  0.36910400  0.07572700  0.42795300  1.0
  O  O49  1  0.86910400  0.92427300  0.42795300  1.0
  O  O50  1  0.55617000  0.65500000  0.48298700  1.0
  O  O51  1  0.05617000  0.34500000  0.48298700  1.0
  O  O52  1  0.44383000  0.34500000  0.51701300  1.0
  O  O53  1  0.94383000  0.65500000  0.51701300  1.0
  O  O54  1  0.13089600  0.07572700  0.57204700  1.0
  O  O55  1  0.63089600  0.92427300  0.57204700  1.0
  O  O56  1  0.84239000  0.14665000  0.58840100  1.0
  O  O57  1  0.34239000  0.85335000  0.58840100  1.0
  O  O58  1  0.89986000  0.41149000  0.65871700  1.0
  O  O59  1  0.39986000  0.58851000  0.65871700  1.0
  O  O60  1  0.22073500  0.33568800  0.67277300  1.0
  O  O61  1  0.72073500  0.66431200  0.67277300  1.0
  O  O62  1  0.52313300  0.32135400  0.72965300  1.0
  O  O63  1  0.02313300  0.67864600  0.72965300  1.0
  O  O64  1  0.02313300  0.17864600  0.77034700  1.0
  O  O65  1  0.52313300  0.82135400  0.77034700  1.0
  O  O66  1  0.72073500  0.16431200  0.82722700  1.0
  O  O67  1  0.22073500  0.83568800  0.82722700  1.0
  O  O68  1  0.39986000  0.08851000  0.84128300  1.0
  O  O69  1  0.89986000  0.91149000  0.84128300  1.0
  O  O70  1  0.34239000  0.35335000  0.91159900  1.0
  O  O71  1  0.84239000  0.64665000  0.91159900  1.0
  O  O72  1  0.63089600  0.42427300  0.92795300  1.0
  O  O73  1  0.13089600  0.57572700  0.92795300  1.0
  O  O74  1  0.94383000  0.15500000  0.98298700  1.0
  O  O75  1  0.44383000  0.84500000  0.98298700  1.0

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