Li9V12Fe7O48

High-Entropy Materials HEA

MP-ID: mp-770674 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li9V12Fe7O48

MP-ID

mp-770674

Elements

Sites

Density

3.3652

g/cm³

Volume

904.32

Å³

Cell a

5.1046

Cell b

10.1804

Cell c

17.4031

α Angle

90.14

β Angle

90.69

γ Angle

90.02

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
5.08	17.4018	9.1	(0,0,1)
10.06	8.7967	9.7	(0,1,-1)
10.08	8.7775	6.5	(0,1,1)
10.17	8.7009	8.2	(0,0,2)
13.37	6.6225	6.0	(0,1,-2)
13.40	6.6061	17.7	(0,1,2)
15.27	5.8006	9.6	(0,0,3)
17.37	5.1043	7.7	(1,0,0)
17.42	5.0902	22.7	(0,2,0)
17.58	5.0453	13.0	(0,1,-3)
17.62	5.0345	2.4	(0,1,3)
18.05	4.9139	4.6	(1,0,-1)
18.17	4.8822	12.3	(0,2,1)
18.17	4.8821	4.7	(1,0,1)
19.45	4.5636	11.1	(1,-1,0)
19.46	4.5621	10.8	(1,1,0)
20.06	4.4259	26.8	(1,1,-1)
20.06	4.4258	9.6	(1,0,-2)
20.07	4.4248	18.5	(1,-1,-1)
20.16	4.4040	9.5	(1,-1,1)
20.19	4.3984	12.4	(0,2,-2)
20.23	4.3888	4.8	(0,2,2)
20.28	4.3798	31.1	(1,0,2)
20.41	4.3505	15.2	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.09060

eV/atom

Energy/atom

-7.65612

eV/atom

Energy above Hull

0.0680

eV/atom

Uncorrected Energy

-6.7460

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.9957

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034280

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

1.0540

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7628

J/mol·K

Ω Parameter

5.1725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9729

smaller = more stable mixing

VEC

4.171

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7603

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770674

Reference Citation

The crystal structure and related material properties of Li9V12Fe7O48 were obtained from the Materials Project database (MP-ID: mp-770674, 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_Li9V12Fe7O48
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10463900
_cell_length_b   10.18038475
_cell_length_c   17.40312283
_cell_angle_alpha   90.14334621
_cell_angle_beta   90.68676751
_cell_angle_gamma   90.02192128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9V12Fe7O48
_chemical_formula_sum   'Li9 V12 Fe7 O48'
_cell_volume   904.32349885
_cell_formula_units_Z   1
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  0.90372600  0.74868800  0.25150100  1.0
  Li  Li1  1  0.75102200  0.58410800  0.97115700  1.0
  Li  Li2  1  0.74590000  0.41869400  0.47212400  1.0
  Li  Li3  1  0.74339400  0.08132000  0.47289700  1.0
  Li  Li4  1  0.76517000  0.74864200  0.80231600  1.0
  Li  Li5  1  0.24113500  0.24835700  0.19063900  1.0
  Li  Li6  1  0.25037300  0.08200200  0.02826200  1.0
  Li  Li7  1  0.25671300  0.74971300  0.70106400  1.0
  Li  Li8  1  0.09589500  0.24868500  0.74814500  1.0
  V  V9  1  0.78025700  0.25213900  0.94246200  1.0
  V  V10  1  0.77547100  0.97018400  0.65477600  1.0
  V  V11  1  0.77932000  0.52976300  0.65348500  1.0
  V  V12  1  0.71144000  0.47348500  0.15238800  1.0
  V  V13  1  0.71691200  0.02560200  0.15668700  1.0
  V  V14  1  0.71129000  0.74915900  0.44308600  1.0
  V  V15  1  0.28189900  0.25014500  0.55929600  1.0
  V  V16  1  0.28473600  0.52470300  0.84445100  1.0
  V  V17  1  0.28716600  0.97383500  0.84792800  1.0
  V  V18  1  0.22716400  0.46928800  0.34358700  1.0
  V  V19  1  0.22734200  0.03030700  0.34482300  1.0
  V  V20  1  0.21990800  0.75180200  0.05709400  1.0
  Fe  Fe21  1  0.76044300  0.24897000  0.29820000  1.0
  Fe  Fe22  1  0.76203400  0.93069800  0.97523100  1.0
  Fe  Fe23  1  0.59621200  0.24949300  0.75029900  1.0
  Fe  Fe24  1  0.40323300  0.75027500  0.24876000  1.0
  Fe  Fe25  1  0.24074000  0.92913100  0.52779100  1.0
  Fe  Fe26  1  0.24398000  0.57052700  0.52671400  1.0
  Fe  Fe27  1  0.23952300  0.43071700  0.02362300  1.0
  O  O28  1  0.93853200  0.76258100  0.99487000  1.0
  O  O29  1  0.93756900  0.38120300  0.36495400  1.0
  O  O30  1  0.93926700  0.11888800  0.36729200  1.0
  O  O31  1  0.88950700  0.36594300  0.21120800  1.0
  O  O32  1  0.91168000  0.12971500  0.21586000  1.0
  O  O33  1  0.91065200  0.88165800  0.46646600  1.0
  O  O34  1  0.91191700  0.61635000  0.46525800  1.0
  O  O35  1  0.91135800  0.99206700  0.07526900  1.0
  O  O36  1  0.91694500  0.50805900  0.07596000  1.0
  O  O37  1  0.83733800  0.25255300  0.84376200  1.0
  O  O38  1  0.83491600  0.38314900  0.70314200  1.0
  O  O39  1  0.83415400  0.11762400  0.70421600  1.0
  O  O40  1  0.64704400  0.88182900  0.20745200  1.0
  O  O41  1  0.64147300  0.61511900  0.20373600  1.0
  O  O42  1  0.63978800  0.74781300  0.34567300  1.0
  O  O43  1  0.57165800  0.49988400  0.57361000  1.0
  O  O44  1  0.56786000  0.99699100  0.57504700  1.0
  O  O45  1  0.60111600  0.11041700  0.96589700  1.0
  O  O46  1  0.56696200  0.37890900  0.96405400  1.0
  O  O47  1  0.60731300  0.86857200  0.71352300  1.0
  O  O48  1  0.59969300  0.63115700  0.71000700  1.0
  O  O49  1  0.57590000  0.88645700  0.87919500  1.0
  O  O50  1  0.55644400  0.61471700  0.87047500  1.0
  O  O51  1  0.54613100  0.25017600  0.49981200  1.0
  O  O52  1  0.41960500  0.75014100  0.50708600  1.0
  O  O53  1  0.42212000  0.38883900  0.12103800  1.0
  O  O54  1  0.44118700  0.10931400  0.13041200  1.0
  O  O55  1  0.43640300  0.36939500  0.29087700  1.0
  O  O56  1  0.44320500  0.13059100  0.29510800  1.0
  O  O57  1  0.43266800  0.87740400  0.03482100  1.0
  O  O58  1  0.39768000  0.60926600  0.03331000  1.0
  O  O59  1  0.39810000  0.98777600  0.42827600  1.0
  O  O60  1  0.40041500  0.51038900  0.42708600  1.0
  O  O61  1  0.35836600  0.24869600  0.65752400  1.0
  O  O62  1  0.35732700  0.38156000  0.79277200  1.0
  O  O63  1  0.35763300  0.11534000  0.79591300  1.0
  O  O64  1  0.16655500  0.88554200  0.29381000  1.0
  O  O65  1  0.16510800  0.61367900  0.29288600  1.0
  O  O66  1  0.16483800  0.75150700  0.15589500  1.0
  O  O67  1  0.08604300  0.48951500  0.92652600  1.0
  O  O68  1  0.07933900  0.00974300  0.92540400  1.0
  O  O69  1  0.08650100  0.39063100  0.53802700  1.0
  O  O70  1  0.08679000  0.10982300  0.53767100  1.0
  O  O71  1  0.11398200  0.86970200  0.78945000  1.0
  O  O72  1  0.09041900  0.62331500  0.78702800  1.0
  O  O73  1  0.06702900  0.88746900  0.62505500  1.0
  O  O74  1  0.06817000  0.61539700  0.62357700  1.0
  O  O75  1  0.06291000  0.26269900  0.00492800  1.0

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