Basic Information
Formula
Gd(Al10Cr)2
MP-ID
mp-643271
Elements
3
Sites
46
Density
3.5285
g/cm³
Volume
753.79
ų
Cell a
10.2154
Å
Cell b
10.2154
Å
Cell c
10.2154
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-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 |
|---|---|---|---|
| 10.61 | 8.3408 | 4.4 | (1,1,1) |
| 17.36 | 5.1077 | 61.5 | (2,1,1) |
| 20.39 | 4.3559 | 98.1 | (2,2,1) |
| 21.31 | 4.1704 | 6.4 | (2,2,2) |
| 24.65 | 3.6117 | 3.5 | (2,2,0) |
| 26.90 | 3.3143 | 10.2 | (3,2,2) |
| 30.31 | 2.9489 | 28.9 | (3,3,2) |
| 32.20 | 2.7803 | 21.1 | (3,3,3) |
| 35.14 | 2.5539 | 50.4 | (4,2,2) |
| 36.81 | 2.4420 | 100.0 | (4,3,2) |
| 37.35 | 2.4078 | 9.8 | (4,3,3) |
| 39.45 | 2.2842 | 70.2 | (4,3,1) |
| 40.97 | 2.2031 | 95.5 | (4,4,3) |
| 41.46 | 2.1779 | 68.3 | (4,4,2) |
| 43.40 | 2.0852 | 6.6 | (4,4,4) |
| 44.80 | 2.0230 | 4.9 | (4,3,0) |
| 47.07 | 1.9305 | 10.7 | (5,4,3) |
| 48.40 | 1.8808 | 23.9 | (5,4,2) |
| 50.54 | 1.8058 | 3.8 | (4,4,0) |
| 51.80 | 1.7650 | 12.7 | (5,5,3) |
| 53.85 | 1.7026 | 46.3 | (5,5,2) |
| 55.05 | 1.6682 | 13.5 | (6,4,3) |
| 58.18 | 1.5857 | 2.2 | (6,5,4) |
| 58.56 | 1.5763 | 1.5 | (6,5,3) |
Energy Properties
Formation Energy/atom
0.08115
eV/atom
Energy/atom
-8.97040
eV/atom
Energy above Hull
0.2206
eV/atom
Uncorrected Energy
-4.6390
eV/atom
Volume/atom
16.39
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
0.9605
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.001270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.870
Element Family
PostTransition-Noble
Solute Fraction
0.130
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4702
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.9095
J/mol·K
Ω Parameter
0.4754
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.202%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0857
smaller = more stable mixing
VEC
3.261
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.801
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4280
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643271
Reference Citation
The crystal structure and related material properties of Gd(Al10Cr)2 were obtained from the Materials Project database (MP-ID: mp-643271, 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_Gd(Al10Cr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21540055
_cell_length_b 10.21540055
_cell_length_c 10.21540055
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(Al10Cr)2
_chemical_formula_sum 'Gd2 Al40 Cr4'
_cell_volume 753.79144187
_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
Gd Gd0 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1.0
Al Al2 1 0.56815300 0.29879300 0.29879300 1.0
Al Al3 1 0.29879300 0.56815300 0.83426100 1.0
Al Al4 1 0.29879300 0.83426100 0.56815300 1.0
Al Al5 1 0.83426100 0.29879300 0.29879300 1.0
Al Al6 1 0.29879300 0.29879300 0.56815300 1.0
Al Al7 1 0.56815300 0.83426100 0.29879300 1.0
Al Al8 1 0.83426100 0.56815300 0.29879300 1.0
Al Al9 1 0.29879300 0.29879300 0.83426100 1.0
Al Al10 1 0.29879300 0.56815300 0.29879300 1.0
Al Al11 1 0.83426100 0.29879300 0.56815300 1.0
Al Al12 1 0.56815300 0.29879300 0.83426100 1.0
Al Al13 1 0.29879300 0.83426100 0.29879300 1.0
Al Al14 1 0.68184700 0.95120700 0.95120700 1.0
Al Al15 1 0.95120700 0.68184700 0.41573900 1.0
Al Al16 1 0.95120700 0.41573900 0.68184700 1.0
Al Al17 1 0.41573900 0.95120700 0.95120700 1.0
Al Al18 1 0.95120700 0.95120700 0.68184700 1.0
Al Al19 1 0.68184700 0.41573900 0.95120700 1.0
Al Al20 1 0.41573900 0.68184700 0.95120700 1.0
Al Al21 1 0.95120700 0.95120700 0.41573900 1.0
Al Al22 1 0.95120700 0.68184700 0.95120700 1.0
Al Al23 1 0.41573900 0.95120700 0.68184700 1.0
Al Al24 1 0.68184700 0.95120700 0.41573900 1.0
Al Al25 1 0.95120700 0.41573900 0.95120700 1.0
Al Al26 1 0.86328200 0.86328200 0.13671800 1.0
Al Al27 1 0.13671800 0.13671800 0.86328200 1.0
Al Al28 1 0.86328200 0.13671800 0.86328200 1.0
Al Al29 1 0.13671800 0.86328200 0.13671800 1.0
Al Al30 1 0.13671800 0.86328200 0.86328200 1.0
Al Al31 1 0.86328200 0.13671800 0.13671800 1.0
Al Al32 1 0.38671800 0.38671800 0.11328200 1.0
Al Al33 1 0.11328200 0.11328200 0.38671800 1.0
Al Al34 1 0.38671800 0.11328200 0.38671800 1.0
Al Al35 1 0.11328200 0.38671800 0.11328200 1.0
Al Al36 1 0.11328200 0.38671800 0.38671800 1.0
Al Al37 1 0.38671800 0.11328200 0.11328200 1.0
Al Al38 1 0.12500000 0.62500000 0.62500000 1.0
Al Al39 1 0.62500000 0.12500000 0.62500000 1.0
Al Al40 1 0.62500000 0.62500000 0.12500000 1.0
Al Al41 1 0.62500000 0.62500000 0.62500000 1.0
Cr Cr42 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr43 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr44 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr45 1 0.12500000 0.12500000 0.12500000 1.0
