Mg6VCrO8

High-Entropy Materials HEA

MP-ID: mp-1031634 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6VCrO8

MP-ID

mp-1031634

Elements

Sites

Density

3.8905

g/cm³

Volume

160.81

Å³

Cell a

8.4678

Cell b

4.3578

Cell c

4.3578

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 19)

2θ	d (Å)	I	hkl
10.45	8.4678	26.3	(1,0,0)
20.98	4.2339	6.0	(2,0,0)
28.98	3.0815	5.2	(0,1,1)
30.88	2.8957	8.4	(1,1,1)
31.70	2.8226	2.6	(3,0,0)
36.05	2.4915	32.2	(2,1,1)
41.44	2.1789	100.0	(0,2,0)
42.71	2.1170	45.2	(4,0,0)
42.86	2.1102	2.9	(1,2,0)
43.48	2.0814	3.4	(3,1,1)
46.90	1.9374	2.4	(2,2,0)
52.44	1.7449	1.6	(4,1,1)
53.10	1.7248	1.9	(3,2,0)
60.05	1.5407	28.3	(0,2,2)
61.03	1.5184	53.4	(4,2,0)
69.05	1.3602	1.2	(1,3,1)
72.07	1.3104	11.1	(2,3,1)
73.86	1.2831	5.2	(6,1,1)
76.46	1.2457	24.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.72219

eV/atom

Energy/atom

-6.97866

eV/atom

Energy above Hull

0.0873

eV/atom

Uncorrected Energy

-6.4040

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

0.5146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

3.5270

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.399%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0283

smaller = more stable mixing

VEC

3.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.616

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgscg aaacgsgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031634

Reference Citation

The crystal structure and related material properties of Mg6VCrO8 were obtained from the Materials Project database (MP-ID: mp-1031634, 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

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Raw CIF Data

# generated using pymatgen
data_Mg6VCrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46780349
_cell_length_b   4.35783944
_cell_length_c   4.35783944
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VCrO8
_chemical_formula_sum   'Mg6 V1 Cr1 O8'
_cell_volume   160.81006263
_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
  Mg  Mg0  1  0.50000000  -0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25082713  -0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74917287  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25082713  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.74917287  0.50000000  0.00000000  1.0
  V  V6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cr  Cr7  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25641422  0.00000000  -0.00000000  1.0
  O  O9  1  0.74358578  -0.00000000  0.00000000  1.0
  O  O10  1  0.25137619  0.50000000  0.50000000  1.0
  O  O11  1  0.74862381  0.50000000  0.50000000  1.0
  O  O12  1  -0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  -0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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