Ba2GdMoO6
High-Entropy Materials HEAMP-ID: mp-1095074 · Space group: Fm-3m (#225)
Basic Information
Formula
Ba2GdMoO6
MP-ID
mp-1095074
Elements
4
Sites
20
Density
6.8141
g/cm³
Volume
304.05
ų
Cell a
5.9906
Å
Cell b
5.9906
Å
Cell c
10.3763
Å
α Angle
106.78
°
β Angle
73.22
°
γ Angle
120.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.14 | 4.8913 | 1.8 | (1,0,1) |
| 29.83 | 2.9954 | 66.7 | (1,0,3) |
| 29.83 | 2.9954 | 33.3 | (0,1,-3) |
| 29.83 | 2.9953 | 100.0 | (2,-1,1) |
| 35.13 | 2.5545 | 1.0 | (1,0,-3) |
| 35.13 | 2.5544 | 2.0 | (2,-1,3) |
| 36.75 | 2.4457 | 1.8 | (2,0,2) |
| 42.69 | 2.1180 | 39.2 | (2,0,-2) |
| 42.69 | 2.1180 | 19.6 | (0,2,2) |
| 52.95 | 1.7294 | 20.0 | (1,0,-5) |
| 52.95 | 1.7294 | 26.6 | (3,-1,4) |
| 52.95 | 1.7294 | 13.3 | (1,2,-3) |
| 52.95 | 1.7293 | 13.3 | (3,0,1) |
| 52.95 | 1.7293 | 6.7 | (0,3,-1) |
| 61.96 | 1.4977 | 12.2 | (2,0,6) |
| 61.96 | 1.4977 | 6.1 | (0,2,-6) |
| 61.96 | 1.4977 | 6.1 | (4,-2,2) |
| 61.96 | 1.4977 | 12.2 | (2,2,0) |
| 70.27 | 1.3396 | 18.0 | (3,-2,7) |
| 70.27 | 1.3396 | 6.0 | (4,-1,-1) |
| 70.27 | 1.3396 | 12.0 | (3,1,-2) |
| 78.16 | 1.2229 | 3.0 | (0,0,8) |
| 78.16 | 1.2228 | 6.1 | (4,0,4) |
| 78.16 | 1.2228 | 3.0 | (0,4,-4) |
Energy Properties
Formation Energy/atom
-2.99945
eV/atom
Energy/atom
-8.84420
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-8.1118
eV/atom
Volume/atom
15.20
ų
c/a Ratio
1.7321
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.8196
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.045450
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
30.2704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.980%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1059
smaller = more stable mixing
VEC
3.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.204
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-1095074
Reference Citation
The crystal structure and related material properties of Ba2GdMoO6 were obtained from the Materials Project database (MP-ID: mp-1095074, 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_Ba2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99062353
_cell_length_b 5.99062247
_cell_length_c 10.37633349
_cell_angle_alpha 106.77820091
_cell_angle_beta 73.22179269
_cell_angle_gamma 120.00000421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdMoO6
_chemical_formula_sum 'Ba4 Gd2 Mo2 O12'
_cell_volume 304.04906348
_cell_formula_units_Z 2
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 0.87503077 0.12496923 0.37490870 1.0
Ba Ba1 1 0.37503077 0.62496923 0.87490870 1.0
Ba Ba2 1 0.62496923 0.37503077 0.12509130 1.0
Ba Ba3 1 0.12496923 0.87503077 0.62509130 1.0
Gd Gd4 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.75000000 0.25000000 0.75000000 1.0
Mo Mo7 1 0.25000000 0.75000000 0.25000000 1.0
O O8 1 0.36645732 0.09891220 0.36599656 1.0
O O9 1 0.86645732 0.59891220 0.86599656 1.0
O O10 1 0.13354268 0.86645732 0.13400344 1.0
O O11 1 0.63354268 0.36645732 0.63400344 1.0
O O12 1 0.36645732 0.63354268 0.36599656 1.0
O O13 1 0.86645732 0.13354268 0.86599656 1.0
O O14 1 0.90108780 0.63354268 0.36599656 1.0
O O15 1 0.40108780 0.13354268 0.86599656 1.0
O O16 1 0.13354268 0.40108780 0.13400344 1.0
O O17 1 0.63354268 0.90108780 0.63400344 1.0
O O18 1 0.59891220 0.86645732 0.13400344 1.0
O O19 1 0.09891220 0.36645732 0.63400344 1.0
