BaCaCr4O8

High-Entropy Materials HEA

MP-ID: mp-1044468 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

BaCaCr4O8

MP-ID

mp-1044468

Elements

Sites

Density

4.1412

g/cm³

Volume

205.86

Å³

Cell a

5.4999

Cell b

5.4999

Cell c

7.8583

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
11.26	7.8583	22.4	(0,0,0,1)
18.63	4.7630	5.0	(1,0,-1,0)
21.82	4.0732	7.8	(1,0,-1,1)
21.82	4.0732	3.9	(1,-1,0,1)
22.63	3.9292	4.1	(0,0,0,2)
29.47	3.0310	100.0	(1,0,-1,2)
32.56	2.7499	77.4	(2,-1,-1,0)
34.23	2.6194	4.7	(0,0,0,3)
34.56	2.5956	9.3	(1,1,-2,1)
34.56	2.5956	18.6	(2,-1,-1,1)
39.25	2.2952	5.8	(1,0,-1,3)
39.54	2.2792	3.0	(2,0,-2,1)
40.02	2.2530	1.5	(2,-1,-1,2)
44.49	2.0366	32.2	(2,0,-2,2)
46.21	1.9646	12.5	(0,0,0,4)
50.24	1.8162	1.0	(1,0,-1,4)
51.89	1.7621	2.4	(2,0,-2,3)
52.12	1.7548	2.9	(3,-1,-2,1)
56.20	1.6367	30.7	(3,-1,-2,2)
57.67	1.5986	32.4	(2,-1,-1,4)
58.10	1.5877	23.9	(3,0,-3,0)
59.39	1.5562	1.4	(3,0,-3,1)
62.61	1.4837	3.0	(3,-1,-2,3)
68.21	1.3750	8.0	(4,-2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.25484

eV/atom

Energy/atom

-8.12059

eV/atom

Energy above Hull

0.4072

eV/atom

Uncorrected Energy

-7.1569

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

1.4288

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

4.3208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0231

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachlcv aaaduvlf aaaeaaso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044468

Reference Citation

The crystal structure and related material properties of BaCaCr4O8 were obtained from the Materials Project database (MP-ID: mp-1044468, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaCaCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49988737
_cell_length_b   5.49988737
_cell_length_c   7.85829200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaCr4O8
_chemical_formula_sum   'Ba1 Ca1 Cr4 O8'
_cell_volume   205.85736955
_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
  Ca  Ca1  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.33333300  0.66666700  0.75913600  1.0
  Cr  Cr3  1  0.66666700  0.33333300  0.75913600  1.0
  Cr  Cr4  1  0.33333300  0.66666700  0.24086400  1.0
  Cr  Cr5  1  0.66666700  0.33333300  0.24086400  1.0
  O  O6  1  0.32743100  0.32743100  0.69671800  1.0
  O  O7  1  0.67256900  0.00000000  0.69671800  1.0
  O  O8  1  0.00000000  0.67256900  0.69671800  1.0
  O  O9  1  0.67256900  0.67256900  0.30328200  1.0
  O  O10  1  0.00000000  0.32743100  0.30328200  1.0
  O  O11  1  0.32743100  0.00000000  0.30328200  1.0
  O  O12  1  0.33333300  0.66666700  0.00000000  1.0
  O  O13  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link