Ba2Cr3O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048539 · Space group: Pmm2 (#25)
Basic Information
Formula
Ba2Cr3O7
MP-ID
mp-1048539
Elements
3
Sites
12
Density
4.7238
g/cm³
Volume
190.75
ų
Cell a
3.7876
Å
Cell b
3.8025
Å
Cell c
13.2445
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 6.67 | 13.2445 | 62.6 | (0,0,1) |
| 13.37 | 6.6223 | 84.7 | (0,0,2) |
| 23.39 | 3.8025 | 4.9 | (0,1,0) |
| 23.49 | 3.7876 | 1.5 | (1,0,0) |
| 24.35 | 3.6548 | 15.2 | (0,1,1) |
| 24.44 | 3.6416 | 6.7 | (1,0,1) |
| 26.93 | 3.3111 | 3.7 | (0,0,4) |
| 27.04 | 3.2975 | 50.4 | (0,1,2) |
| 27.12 | 3.2878 | 69.6 | (1,0,2) |
| 31.04 | 2.8811 | 83.2 | (0,1,3) |
| 31.11 | 2.8747 | 100.0 | (1,0,3) |
| 33.39 | 2.6835 | 90.0 | (1,1,0) |
| 33.84 | 2.6489 | 43.0 | (0,0,5) |
| 34.09 | 2.6300 | 16.9 | (1,1,1) |
| 35.97 | 2.4971 | 9.9 | (0,1,4) |
| 36.03 | 2.4929 | 6.1 | (1,0,4) |
| 36.12 | 2.4870 | 28.9 | (1,1,2) |
| 39.29 | 2.2931 | 29.6 | (1,1,3) |
| 40.88 | 2.2074 | 18.0 | (0,0,6) |
| 41.55 | 2.1735 | 12.1 | (0,1,5) |
| 41.60 | 2.1707 | 7.6 | (1,0,5) |
| 47.84 | 1.9012 | 31.5 | (0,2,0) |
| 48.04 | 1.8938 | 31.0 | (2,0,0) |
| 48.09 | 1.8921 | 5.8 | (0,0,7) |
Energy Properties
Formation Energy/atom
-2.13773
eV/atom
Energy/atom
-7.75713
eV/atom
Energy above Hull
0.4725
eV/atom
Uncorrected Energy
-6.8566
eV/atom
Volume/atom
15.90
ų
c/a Ratio
3.4968
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.041940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.078%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0578
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.333
Family
O-rich Multi-Component
Matrix Element
O · 0.583
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048539
Reference Citation
The crystal structure and related material properties of Ba2Cr3O7 were obtained from the Materials Project database (MP-ID: mp-1048539, 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_Ba2Cr3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78759700
_cell_length_b 3.80246900
_cell_length_c 13.24454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cr3O7
_chemical_formula_sum 'Ba2 Cr3 O7'
_cell_volume 190.75083883
_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 0.50591500 0.00000000 0.30589000 1.0
Ba Ba1 1 0.50591500 0.00000000 0.69411000 1.0
Cr Cr2 1 0.00500000 0.50000000 0.13620800 1.0
Cr Cr3 1 0.00500000 0.50000000 0.86379200 1.0
Cr Cr4 1 0.99704300 0.50000000 0.50000000 1.0
O O5 1 0.98045200 0.00000000 0.50000000 1.0
O O6 1 0.50475600 0.50000000 0.14920300 1.0
O O7 1 0.50475600 0.50000000 0.85079700 1.0
O O8 1 0.00454700 0.00000000 0.14565600 1.0
O O9 1 0.00454700 0.00000000 0.85434400 1.0
O O10 1 0.00660600 0.50000000 0.35681300 1.0
O O11 1 0.00660600 0.50000000 0.64318700 1.0
