Ba2CrMoO6

High-Entropy Materials HEA

MP-ID: mp-1079901 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2CrMoO6

MP-ID

mp-1079901

Elements

Sites

Density

6.3729

g/cm³

Volume

270.25

Å³

Cell a

5.8101

Cell b

8.0057

Cell c

5.8100

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.87	4.7023	4.6	(0,1,-1)
18.87	4.7023	4.6	(1,-1,0)
18.87	4.7023	4.6	(1,1,0)
18.87	4.7021	4.6	(0,1,1)
21.63	4.1084	8.5	(1,0,1)
21.63	4.1083	8.5	(1,0,-1)
22.21	4.0029	8.0	(0,2,0)
30.78	2.9051	100.0	(2,0,0)
30.78	2.9050	100.0	(0,0,2)
31.20	2.8671	96.6	(1,-2,1)
31.20	2.8671	96.6	(1,2,-1)
31.20	2.8670	96.6	(1,2,1)
31.20	2.8669	96.5	(1,-2,-1)
38.28	2.3512	16.5	(0,2,-2)
38.28	2.3511	16.5	(2,-2,0)
38.28	2.3511	16.5	(2,2,0)
38.28	2.3510	16.5	(0,2,2)
44.08	2.0542	64.6	(2,0,2)
44.09	2.0542	64.6	(2,0,-2)
45.31	2.0014	59.2	(0,4,0)
49.62	1.8373	1.3	(3,0,1)
49.62	1.8373	1.3	(3,0,-1)
49.62	1.8373	1.3	(1,0,3)
49.62	1.8373	1.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.66021

eV/atom

Energy/atom

-8.06265

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1304

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0561

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacvwuy aaadoprt aaadwauy aaaeppnk aaafbmrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079901

Reference Citation

The crystal structure and related material properties of Ba2CrMoO6 were obtained from the Materials Project database (MP-ID: mp-1079901, 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_Ba2CrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81014369
_cell_length_b   8.00569100
_cell_length_c   5.81000297
_cell_angle_alpha   90.00355658
_cell_angle_beta   89.99864025
_cell_angle_gamma   90.00010060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrMoO6
_chemical_formula_sum   'Ba4 Cr2 Mo2 O12'
_cell_volume   270.24772717
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.50004700  0.25000200  0.00004500  1.0
  Ba  Ba1  1  0.99999600  0.74999700  0.49988600  1.0
  Ba  Ba2  1  0.49999400  0.74999700  0.00001200  1.0
  Ba  Ba3  1  0.00004500  0.25000300  0.49993100  1.0
  Cr  Cr4  1  0.49993900  0.50023400  0.50037500  1.0
  Cr  Cr5  1  0.00002500  0.99980400  0.99990000  1.0
  Mo  Mo6  1  0.49998600  0.00009700  0.49990400  1.0
  Mo  Mo7  1  0.99997200  0.49983300  0.00016100  1.0
  O  O8  1  0.00000400  0.25621000  0.99991800  1.0
  O  O9  1  0.49999000  0.75618600  0.50004900  1.0
  O  O10  1  0.25008900  0.50001000  0.25009900  1.0
  O  O11  1  0.75012800  0.99997700  0.75011200  1.0
  O  O12  1  0.25012100  0.50000300  0.74987500  1.0
  O  O13  1  0.75013100  0.99997000  0.24984800  1.0
  O  O14  1  0.99996200  0.74388700  0.99993700  1.0
  O  O15  1  0.50003700  0.24381700  0.50001900  1.0
  O  O16  1  0.74987100  0.50000400  0.74987600  1.0
  O  O17  1  0.24987600  0.99997500  0.24985500  1.0
  O  O18  1  0.74990800  0.50001000  0.25009400  1.0
  O  O19  1  0.24987900  0.99998200  0.75010300  1.0

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