Basic Information
Formula
U4Ga12Pd
MP-ID
mp-641564
Elements
3
Sites
17
Density
9.8213
g/cm³
Volume
320.43
ų
Cell a
7.4658
Å
Cell b
7.4662
Å
Cell c
7.4686
Å
α Angle
109.07
°
β Angle
109.68
°
γ Angle
109.68
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 20.50 | 4.3327 | 34.4 | (1,-1,-1) |
| 20.65 | 4.3002 | 33.9 | (1,-1,1) |
| 20.66 | 4.2996 | 33.8 | (1,1,-1) |
| 29.26 | 3.0526 | 38.9 | (0,0,2) |
| 29.26 | 3.0522 | 39.0 | (2,0,-2) |
| 29.26 | 3.0517 | 38.9 | (2,-2,0) |
| 29.27 | 3.0516 | 39.0 | (0,2,0) |
| 29.37 | 3.0409 | 38.5 | (0,2,-2) |
| 29.38 | 3.0401 | 38.5 | (2,0,0) |
| 32.70 | 2.7384 | 1.6 | (1,-1,-2) |
| 32.70 | 2.7383 | 1.6 | (2,-1,-2) |
| 32.71 | 2.7380 | 1.6 | (1,-2,-1) |
| 32.71 | 2.7379 | 1.6 | (2,-2,-1) |
| 32.91 | 2.7220 | 1.5 | (1,-1,2) |
| 32.91 | 2.7215 | 1.5 | (2,1,-2) |
| 32.91 | 2.7215 | 1.5 | (2,-2,1) |
| 32.91 | 2.7212 | 1.5 | (1,2,-1) |
| 32.93 | 2.7199 | 1.6 | (1,-2,2) |
| 32.93 | 2.7196 | 1.6 | (1,2,-2) |
| 32.94 | 2.7194 | 1.6 | (2,-1,1) |
| 32.94 | 2.7191 | 1.6 | (2,1,-1) |
| 36.08 | 2.4895 | 100.0 | (1,1,-3) |
| 36.09 | 2.4887 | 99.8 | (1,-3,1) |
| 36.09 | 2.4886 | 99.9 | (1,1,1) |
Energy Properties
Formation Energy/atom
-0.47908
eV/atom
Energy/atom
-28.71684
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.7168
eV/atom
Volume/atom
18.85
ų
c/a Ratio
1.0004
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0032
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.706
Element Family
PostTransition-Noble
Solute Fraction
0.294
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7530
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2602
J/mol·K
Ω Parameter
0.9812
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2152
smaller = more stable mixing
VEC
3.538
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6854
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641564
Reference Citation
The crystal structure and related material properties of U4Ga12Pd were obtained from the Materials Project database (MP-ID: mp-641564, 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_U4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46578317
_cell_length_b 7.46615929
_cell_length_c 7.46858625
_cell_angle_alpha 109.06821543
_cell_angle_beta 109.67674086
_cell_angle_gamma 109.67587436
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4Ga12Pd
_chemical_formula_sum 'U4 Ga12 Pd1'
_cell_volume 320.43392982
_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
U U0 1 -0.00000093 0.99999853 0.49999588 1.0
U U1 1 0.00000088 0.49999906 0.00000218 1.0
U U2 1 0.49999181 0.49999382 0.49999221 1.0
U U3 1 0.49999784 0.99999964 0.99999961 1.0
Ga Ga4 1 0.74913076 0.24907651 0.50024812 1.0
Ga Ga5 1 0.70473882 -0.00002244 0.70510236 1.0
Ga Ga6 1 0.99983836 0.29571542 0.29568417 1.0
Ga Ga7 1 0.25074419 0.49992517 0.75067877 1.0
Ga Ga8 1 0.50025103 0.75046529 0.25053866 1.0
Ga Ga9 1 0.25086616 0.75092104 0.49975973 1.0
Ga Ga10 1 0.49975080 0.24953307 0.74945743 1.0
Ga Ga11 1 0.70455312 0.70435564 0.99993461 1.0
Ga Ga12 1 0.74924808 0.50007365 0.24931535 1.0
Ga Ga13 1 0.29526482 0.00001275 0.29489802 1.0
Ga Ga14 1 0.29545085 0.29564816 0.00005105 1.0
Ga Ga15 1 0.00015076 0.70428800 0.70431894 1.0
Pd Pd16 1 0.00002166 0.00001670 0.00001892 1.0
