Mg6NbCrO8

High-Entropy Materials HEA

MP-ID: mp-1033371 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6NbCrO8

MP-ID

mp-1033371

Elements

Sites

Density

4.1904

g/cm³

Volume

165.93

Å³

Cell a

8.9962

Cell b

4.2947

Cell c

4.2947

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 24)

2θ	d (Å)	I	hkl
9.83	8.9962	13.2	(1,0,0)
19.74	4.4981	19.4	(2,0,0)
20.68	4.2947	34.6	(0,1,0)
22.95	3.8757	9.4	(1,1,0)
28.74	3.1062	30.3	(2,1,0)
29.41	3.0368	14.2	(0,1,1)
29.79	2.9987	1.8	(3,0,0)
31.08	2.8773	5.1	(1,1,1)
35.67	2.5169	50.9	(2,1,1)
36.55	2.4587	2.8	(3,1,0)
40.09	2.2490	58.0	(4,0,0)
42.08	2.1474	100.0	(0,2,0)
42.36	2.1338	1.1	(3,1,1)
43.32	2.0887	1.6	(1,2,0)
45.53	1.9924	8.1	(4,1,0)
46.88	1.9379	7.4	(2,2,0)
47.33	1.9207	7.2	(0,2,1)
48.46	1.8783	2.7	(1,2,1)
50.50	1.8074	5.9	(4,1,1)
51.75	1.7664	10.8	(2,2,1)
52.41	1.7459	1.6	(3,2,0)
56.93	1.6174	1.7	(3,2,1)
59.52	1.5531	62.6	(4,2,0)
59.74	1.5480	1.5	(5,1,1)

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Energy Properties

Formation Energy/atom

-2.56421

eV/atom

Energy/atom

-6.88426

eV/atom

Energy above Hull

0.2739

eV/atom

Uncorrected Energy

-6.4158

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

0.4774

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8891

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029460

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

4.2284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0297

smaller = more stable mixing

VEC

3.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgurb aaacguvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033371

Reference Citation

The crystal structure and related material properties of Mg6NbCrO8 were obtained from the Materials Project database (MP-ID: mp-1033371, 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_Mg6NbCrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99617690
_cell_length_b   4.29470208
_cell_length_c   4.29470208
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbCrO8
_chemical_formula_sum   'Mg6 Nb1 Cr1 O8'
_cell_volume   165.92967857
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25499416  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74500584  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25499416  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74500584  0.50000000  0.00000000  1.0
  Nb  Nb6  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.24877600  0.00000000  0.00000000  1.0
  O  O9  1  0.75122400  0.00000000  0.00000000  1.0
  O  O10  1  0.24932099  0.50000000  0.50000000  1.0
  O  O11  1  0.75067901  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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