Li2V3Cr2O12

High-Entropy Materials HEA

MP-ID: mp-778232 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2V3Cr2O12

MP-ID

mp-778232

Elements

Sites

Density

2.9302

g/cm³

Volume

1,048.84

Å³

Cell a

9.0794

Cell b

9.1526

Cell c

12.6214

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.03	6.3107	5.5	(0,0,2)
15.44	5.7405	20.2	(1,1,1)
19.40	4.5763	14.5	(0,2,0)
19.55	4.5397	22.3	(2,0,0)
19.69	4.5094	84.9	(1,1,2)
20.79	4.2718	16.0	(2,0,1)
21.75	4.0866	47.7	(1,2,0)
22.87	3.8879	57.2	(1,2,1)
22.98	3.8709	55.7	(2,1,1)
23.27	3.8226	100.0	(0,1,3)
24.02	3.7047	12.7	(0,2,2)
24.15	3.6852	6.6	(2,0,2)
25.28	3.5231	15.7	(1,1,3)
25.98	3.4302	1.3	(1,2,2)
26.07	3.4185	64.1	(2,1,2)
27.68	3.2229	47.4	(2,2,0)
28.28	3.1554	27.0	(0,0,4)
28.59	3.1227	16.4	(2,2,1)
28.93	3.0858	2.5	(2,0,3)
30.14	2.9655	17.6	(0,3,1)
30.50	2.9313	11.1	(1,2,3)
30.57	2.9241	9.2	(2,1,3)
31.16	2.8703	12.4	(2,2,2)
31.57	2.8340	5.5	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.32734

eV/atom

Energy/atom

-8.10372

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-7.1910

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.3901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019070

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

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

2.7990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.695%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9756

smaller = more stable mixing

VEC

4.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.059

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebcrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778232

Reference Citation

The crystal structure and related material properties of Li2V3Cr2O12 were obtained from the Materials Project database (MP-ID: mp-778232, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2V3Cr2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07939100
_cell_length_b   9.15262400
_cell_length_c   12.62142200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3Cr2O12
_chemical_formula_sum   'Li8 V12 Cr8 O48'
_cell_volume   1048.84334844
_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  0.27259200  0.22157900  0.18872600  1.0
  Li  Li1  1  0.77259200  0.77842100  0.18872600  1.0
  Li  Li2  1  0.77259200  0.27842100  0.31127400  1.0
  Li  Li3  1  0.27259200  0.72157900  0.31127400  1.0
  Li  Li4  1  0.72740800  0.27842100  0.68872600  1.0
  Li  Li5  1  0.22740800  0.72157900  0.68872600  1.0
  Li  Li6  1  0.22740800  0.22157900  0.81127400  1.0
  Li  Li7  1  0.72740800  0.77842100  0.81127400  1.0
  V  V8  1  0.25000000  0.46640200  0.00000000  1.0
  V  V9  1  0.75000000  0.53359800  0.00000000  1.0
  V  V10  1  0.75000000  0.03359800  0.50000000  1.0
  V  V11  1  0.25000000  0.96640200  0.50000000  1.0
  V  V12  1  0.60472400  0.10244700  0.14197200  1.0
  V  V13  1  0.10472400  0.89755300  0.14197200  1.0
  V  V14  1  0.10472400  0.39755300  0.35802800  1.0
  V  V15  1  0.60472400  0.60244700  0.35802800  1.0
  V  V16  1  0.39527600  0.39755300  0.64197200  1.0
  V  V17  1  0.89527600  0.60244700  0.64197200  1.0
  V  V18  1  0.89527600  0.10244700  0.85802800  1.0
  V  V19  1  0.39527600  0.89755300  0.85802800  1.0
  Cr  Cr20  1  0.96921400  0.25229300  0.12081900  1.0
  Cr  Cr21  1  0.46921400  0.74770700  0.12081900  1.0
  Cr  Cr22  1  0.96921400  0.75229300  0.37918100  1.0
  Cr  Cr23  1  0.46921400  0.24770700  0.37918100  1.0
  Cr  Cr24  1  0.03078600  0.24770700  0.62081900  1.0
  Cr  Cr25  1  0.53078600  0.75229300  0.62081900  1.0
  Cr  Cr26  1  0.53078600  0.25229300  0.87918100  1.0
  Cr  Cr27  1  0.03078600  0.74770700  0.87918100  1.0
  O  O28  1  0.55383200  0.15737500  0.01776600  1.0
  O  O29  1  0.05383200  0.84262500  0.01776600  1.0
  O  O30  1  0.36844300  0.57364600  0.07258700  1.0
  O  O31  1  0.86844300  0.42635400  0.07258700  1.0
  O  O32  1  0.15850100  0.35103900  0.08975400  1.0
  O  O33  1  0.65850100  0.64896100  0.08975400  1.0
  O  O34  1  0.10047900  0.08859600  0.15947000  1.0
  O  O35  1  0.60047900  0.91140400  0.15947000  1.0
  O  O36  1  0.78077100  0.16262600  0.17209400  1.0
  O  O37  1  0.28077100  0.83737400  0.17209400  1.0
  O  O38  1  0.97653800  0.82217300  0.23082200  1.0
  O  O39  1  0.47653800  0.17782700  0.23082200  1.0
  O  O40  1  0.97653800  0.32217300  0.26917800  1.0
  O  O41  1  0.47653800  0.67782700  0.26917800  1.0
  O  O42  1  0.78077100  0.66262600  0.32790600  1.0
  O  O43  1  0.28077100  0.33737400  0.32790600  1.0
  O  O44  1  0.60047900  0.41140400  0.34053000  1.0
  O  O45  1  0.10047900  0.58859600  0.34053000  1.0
  O  O46  1  0.65850100  0.14896100  0.41024600  1.0
  O  O47  1  0.15850100  0.85103900  0.41024600  1.0
  O  O48  1  0.36844300  0.07364600  0.42741300  1.0
  O  O49  1  0.86844300  0.92635400  0.42741300  1.0
  O  O50  1  0.55383200  0.65737500  0.48223400  1.0
  O  O51  1  0.05383200  0.34262500  0.48223400  1.0
  O  O52  1  0.44616800  0.34262500  0.51776600  1.0
  O  O53  1  0.94616800  0.65737500  0.51776600  1.0
  O  O54  1  0.13155700  0.07364600  0.57258700  1.0
  O  O55  1  0.63155700  0.92635400  0.57258700  1.0
  O  O56  1  0.84149900  0.14896100  0.58975400  1.0
  O  O57  1  0.34149900  0.85103900  0.58975400  1.0
  O  O58  1  0.89952100  0.41140400  0.65947000  1.0
  O  O59  1  0.39952100  0.58859600  0.65947000  1.0
  O  O60  1  0.21922900  0.33737400  0.67209400  1.0
  O  O61  1  0.71922900  0.66262600  0.67209400  1.0
  O  O62  1  0.52346200  0.32217300  0.73082200  1.0
  O  O63  1  0.02346200  0.67782700  0.73082200  1.0
  O  O64  1  0.02346200  0.17782700  0.76917800  1.0
  O  O65  1  0.52346200  0.82217300  0.76917800  1.0
  O  O66  1  0.71922900  0.16262600  0.82790600  1.0
  O  O67  1  0.21922900  0.83737400  0.82790600  1.0
  O  O68  1  0.39952100  0.08859600  0.84053000  1.0
  O  O69  1  0.89952100  0.91140400  0.84053000  1.0
  O  O70  1  0.34149900  0.35103900  0.91024600  1.0
  O  O71  1  0.84149900  0.64896100  0.91024600  1.0
  O  O72  1  0.63155700  0.42635400  0.92741300  1.0
  O  O73  1  0.13155700  0.57364600  0.92741300  1.0
  O  O74  1  0.94616800  0.15737500  0.98223400  1.0
  O  O75  1  0.44616800  0.84262500  0.98223400  1.0

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