Basic Information
Formula
GaAsPd4
MP-ID
mp-3296125
Elements
3
Sites
18
Density
10.3930
g/cm³
Volume
273.37
ų
Cell a
3.5025
Å
Cell b
6.7056
Å
Cell c
11.6395
Å
α Angle
90.05
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
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 |
|---|---|---|---|
| 15.22 | 5.8198 | 1.3 | (0,0,2) |
| 15.24 | 5.8123 | 1.3 | (0,1,-1) |
| 15.25 | 5.8083 | 1.2 | (0,1,1) |
| 25.43 | 3.5025 | 3.0 | (1,0,0) |
| 26.53 | 3.3594 | 1.1 | (0,1,-3) |
| 26.55 | 3.3571 | 1.2 | (0,1,3) |
| 26.59 | 3.3528 | 1.1 | (0,2,0) |
| 30.73 | 2.9099 | 1.5 | (0,0,4) |
| 30.77 | 2.9062 | 1.5 | (0,2,-2) |
| 30.79 | 2.9042 | 1.5 | (0,2,2) |
| 37.08 | 2.4245 | 100.0 | (1,1,-3) |
| 37.09 | 2.4236 | 99.4 | (1,1,3) |
| 37.12 | 2.4220 | 100.0 | (1,2,0) |
| 40.29 | 2.2382 | 60.2 | (1,0,4) |
| 40.33 | 2.2365 | 60.3 | (1,2,-2) |
| 40.34 | 2.2356 | 61.1 | (1,2,2) |
| 41.03 | 2.1997 | 21.5 | (0,1,-5) |
| 41.05 | 2.1986 | 16.9 | (0,1,5) |
| 41.06 | 2.1985 | 16.6 | (0,2,-4) |
| 41.09 | 2.1968 | 21.1 | (0,2,4) |
| 41.12 | 2.1954 | 21.3 | (0,3,-1) |
| 41.13 | 2.1948 | 16.3 | (0,3,1) |
| 46.83 | 1.9399 | 38.2 | (0,0,6) |
| 46.90 | 1.9374 | 38.1 | (0,3,-3) |
Energy Properties
Formation Energy/atom
-0.53164
eV/atom
Energy/atom
-20.19699
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1970
eV/atom
Volume/atom
15.19
ų
c/a Ratio
3.3232
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
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
Pd · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.9401
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.077%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1440
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.132
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296125
Reference Citation
The crystal structure and related material properties of GaAsPd4 were obtained from the Materials Project database (MP-ID: mp-3296125, 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_GaAsPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50253610
_cell_length_b 6.70555016
_cell_length_c 11.63952503
_cell_angle_alpha 90.04504267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsPd4
_chemical_formula_sum 'Ga3 As3 Pd12'
_cell_volume 273.37082282
_cell_formula_units_Z 3
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
Ga Ga0 1 0.00000000 0.50159656 0.16739077 1.0
Ga Ga1 1 0.00000000 0.49784665 0.83541296 1.0
Ga Ga2 1 0.00000000 0.00217998 0.33071846 1.0
As As3 1 0.50000000 0.99882283 0.00203793 1.0
As As4 1 0.50000000 0.50003616 0.49795414 1.0
As As5 1 0.00000000 0.99945977 0.66630532 1.0
Pd Pd6 1 0.00000000 0.73394182 0.00110191 1.0
Pd Pd7 1 0.00000000 0.23219226 0.50289821 1.0
Pd Pd8 1 0.00000000 0.63777768 0.63344327 1.0
Pd Pd9 1 0.00000000 0.13551066 0.13073084 1.0
Pd Pd10 1 0.00000000 0.12719237 0.86358457 1.0
Pd Pd11 1 0.00000000 0.63326870 0.36789214 1.0
Pd Pd12 1 0.50000000 0.89722778 0.49715928 1.0
Pd Pd13 1 0.50000000 0.39633158 0.99808905 1.0
Pd Pd14 1 0.50000000 0.79385977 0.80467079 1.0
Pd Pd15 1 0.50000000 0.30091538 0.30184150 1.0
Pd Pd16 1 0.50000000 0.30813154 0.69836497 1.0
Pd Pd17 1 0.50000000 0.80390652 0.20040488 1.0
