Ba2CaReO6
High-Entropy Materials HEAMP-ID: mp-6635 · Space group: Fm-3m (#225)
Basic Information
Formula
Ba2CaReO6
MP-ID
mp-6635
Elements
4
Sites
10
Density
6.5180
g/cm³
Volume
152.08
ų
Cell a
5.9914
Å
Cell b
5.9914
Å
Cell c
5.9914
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.13 | 4.8919 | 24.8 | (1,1,1) |
| 29.83 | 2.9957 | 100.0 | (2,1,1) |
| 35.13 | 2.5547 | 11.7 | (2,2,1) |
| 36.74 | 2.4460 | 3.2 | (2,2,2) |
| 42.68 | 2.1183 | 30.0 | (2,2,0) |
| 46.73 | 1.9439 | 4.3 | (3,2,2) |
| 52.94 | 1.7296 | 39.9 | (3,3,2) |
| 56.43 | 1.6306 | 5.3 | (3,3,3) |
| 61.95 | 1.4978 | 18.6 | (4,2,2) |
| 65.13 | 1.4322 | 5.0 | (4,3,2) |
| 70.26 | 1.3397 | 18.2 | (4,3,1) |
| 73.26 | 1.2921 | 1.5 | (4,4,3) |
| 78.15 | 1.2230 | 6.1 | (4,4,4) |
| 81.05 | 1.1865 | 2.9 | (5,3,3) |
| 85.82 | 1.1323 | 21.7 | (5,2,1) |
| 88.67 | 1.1031 | 2.8 | (5,3,1) |
Energy Properties
Formation Energy/atom
-2.91553
eV/atom
Energy/atom
-7.71348
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-7.3013
eV/atom
Volume/atom
15.21
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9863
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006490
μB/ų
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
17.6764
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.874%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1439
smaller = more stable mixing
VEC
3.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.354
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6635
Reference Citation
The crystal structure and related material properties of Ba2CaReO6 were obtained from the Materials Project database (MP-ID: mp-6635, 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_Ba2CaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99136950
_cell_length_b 5.99136950
_cell_length_c 5.99136950
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaReO6
_chemical_formula_sum 'Ba2 Ca1 Re1 O6'
_cell_volume 152.07692212
_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 0.75000000 0.75000000 0.75000000 1.0
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Re Re3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.27080300 0.72919700 0.27080300 1.0
O O5 1 0.27080300 0.72919700 0.72919700 1.0
O O6 1 0.72919700 0.27080300 0.27080300 1.0
O O7 1 0.72919700 0.72919700 0.27080300 1.0
O O8 1 0.72919700 0.27080300 0.72919700 1.0
O O9 1 0.27080300 0.27080300 0.72919700 1.0
