Ba2Cr3O8
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048124 · Space group: P4/mmm (#123)
Basic Information
Formula
Ba2Cr3O8
MP-ID
mp-1048124
Elements
3
Sites
13
Density
5.1040
g/cm³
Volume
181.75
ų
Cell a
3.8682
Å
Cell b
3.8682
Å
Cell c
12.1468
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.28 | 12.1468 | 90.4 | (0,0,1) |
| 14.58 | 6.0734 | 27.1 | (0,0,2) |
| 22.99 | 3.8682 | 2.7 | (1,0,0) |
| 24.15 | 3.6858 | 15.1 | (1,0,1) |
| 27.34 | 3.2626 | 15.4 | (1,0,2) |
| 29.41 | 3.0367 | 3.3 | (0,0,4) |
| 32.00 | 2.7969 | 100.0 | (1,0,3) |
| 32.74 | 2.7352 | 39.4 | (1,1,0) |
| 33.59 | 2.6684 | 12.1 | (1,1,1) |
| 36.01 | 2.4940 | 15.1 | (1,1,2) |
| 37.00 | 2.4294 | 5.1 | (0,0,5) |
| 37.66 | 2.3886 | 3.5 | (1,0,4) |
| 39.77 | 2.2665 | 18.5 | (1,1,3) |
| 44.02 | 2.0573 | 6.1 | (1,0,5) |
| 44.58 | 2.0323 | 2.1 | (1,1,4) |
| 44.77 | 2.0245 | 17.8 | (0,0,6) |
| 46.98 | 1.9341 | 32.3 | (2,0,0) |
| 47.61 | 1.9100 | 3.8 | (2,0,1) |
| 49.46 | 1.8429 | 4.6 | (2,0,2) |
| 50.23 | 1.8164 | 4.6 | (1,1,5) |
| 52.93 | 1.7299 | 1.0 | (2,1,0) |
| 53.51 | 1.7126 | 3.6 | (2,1,1) |
| 55.21 | 1.6637 | 4.6 | (2,1,2) |
| 56.40 | 1.6313 | 1.9 | (2,0,4) |
Energy Properties
Formation Energy/atom
-2.19507
eV/atom
Energy/atom
-7.76282
eV/atom
Energy above Hull
0.3426
eV/atom
Uncorrected Energy
-6.8788
eV/atom
Volume/atom
13.98
ų
c/a Ratio
3.1402
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.9545
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.032760
μB/ų
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
0.9251
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6915
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0424
smaller = more stable mixing
VEC
4.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8421
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.356
Family
O-rich Multi-Component
Matrix Element
O · 0.615
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048124
Reference Citation
The crystal structure and related material properties of Ba2Cr3O8 were obtained from the Materials Project database (MP-ID: mp-1048124, 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_Ba2Cr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86816500
_cell_length_b 3.86816500
_cell_length_c 12.14680200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cr3O8
_chemical_formula_sum 'Ba2 Cr3 O8'
_cell_volume 181.74895996
_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 0.50000000 0.50000000 0.17212400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.82787600 1.0
Cr Cr2 1 0.00000000 0.00000000 0.33200000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.66800000 1.0
O O5 1 0.00000000 0.50000000 0.34767100 1.0
O O6 1 0.50000000 0.00000000 0.34767100 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.17373200 1.0
O O9 1 0.00000000 0.50000000 0.65232900 1.0
O O10 1 0.50000000 0.00000000 0.65232900 1.0
O O11 1 0.00000000 0.00000000 0.82626800 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
