BaCr4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041288 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

BaCr4O8

MP-ID

mp-1041288

Elements

Sites

Density

3.6203

g/cm³

Volume

217.10

Å³

Cell a

5.6175

Cell b

5.6175

Cell c

7.9440

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.14	7.9440	82.4	(0,0,0,1)
21.42	4.1487	43.0	(1,0,-1,1)
22.38	3.9720	13.1	(0,0,0,2)
29.02	3.0768	100.0	(1,0,-1,2)
31.86	2.8087	81.7	(2,-1,-1,0)
33.85	2.6481	57.7	(2,-1,-1,1)
33.85	2.6480	5.4	(0,0,0,3)
38.71	2.3258	8.4	(2,0,-2,1)
38.72	2.3258	17.4	(1,0,-1,3)
43.63	2.0744	24.1	(2,0,-2,2)
45.68	1.9860	15.0	(0,0,0,4)
47.17	1.9267	4.0	(2,-1,-1,3)
50.98	1.7914	9.0	(3,-1,-2,1)
50.98	1.7914	10.1	(2,0,-2,3)
55.03	1.6686	28.5	(3,-1,-2,2)
56.77	1.6216	26.3	(3,0,-3,0)
56.77	1.6216	29.0	(2,-1,-1,4)
58.05	1.5889	7.0	(3,0,-3,1)
58.05	1.5888	1.5	(0,0,0,5)
61.39	1.5103	10.0	(3,-1,-2,3)
61.39	1.5103	1.3	(1,0,-1,5)
61.79	1.5013	2.2	(3,0,-3,2)
66.59	1.4044	8.9	(4,-2,-2,0)
67.76	1.3829	6.1	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-2.01410

eV/atom

Energy/atom

-8.17678

eV/atom

Energy above Hull

0.4241

eV/atom

Uncorrected Energy

-7.1389

eV/atom

Volume/atom

16.70

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9601

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.394

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachgjw aaadumsr aaaeajbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041288

Reference Citation

The crystal structure and related material properties of BaCr4O8 were obtained from the Materials Project database (MP-ID: mp-1041288, 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_BaCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61746218
_cell_length_b   5.61746218
_cell_length_c   7.94403100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr4O8
_chemical_formula_sum   'Ba1 Cr4 O8'
_cell_volume   217.09602248
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.33333300  0.66666700  0.76674000  1.0
  Cr  Cr2  1  0.66666700  0.33333300  0.76674000  1.0
  Cr  Cr3  1  0.33333300  0.66666700  0.23326000  1.0
  Cr  Cr4  1  0.66666700  0.33333300  0.23326000  1.0
  O  O5  1  0.36375300  0.36375300  0.71469100  1.0
  O  O6  1  0.63624700  0.00000000  0.71469100  1.0
  O  O7  1  0.00000000  0.63624700  0.71469100  1.0
  O  O8  1  0.63624700  0.63624700  0.28530900  1.0
  O  O9  1  0.00000000  0.36375300  0.28530900  1.0
  O  O10  1  0.36375300  0.00000000  0.28530900  1.0
  O  O11  1  0.33333300  0.66666700  0.00000000  1.0
  O  O12  1  0.66666700  0.33333300  0.00000000  1.0

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