Basic Information
Formula
ErGaPd
MP-ID
mp-31387
Elements
3
Sites
12
Density
9.9711
g/cm³
Volume
228.75
ų
Cell a
4.4211
Å
Cell b
6.8701
Å
Cell c
7.5314
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 23.33 | 3.8127 | 10.0 | (1,0,1) |
| 23.63 | 3.7657 | 3.3 | (0,0,2) |
| 26.74 | 3.3337 | 4.7 | (1,1,1) |
| 27.00 | 3.3022 | 2.2 | (0,1,2) |
| 28.56 | 3.1253 | 1.1 | (0,2,1) |
| 33.02 | 2.7125 | 2.4 | (1,2,0) |
| 33.88 | 2.6457 | 41.6 | (1,1,2) |
| 35.16 | 2.5521 | 100.0 | (1,2,1) |
| 35.37 | 2.5378 | 35.2 | (0,2,2) |
| 38.17 | 2.3580 | 12.9 | (0,1,3) |
| 40.82 | 2.2106 | 37.1 | (2,0,0) |
| 41.20 | 2.1910 | 15.8 | (0,3,1) |
| 41.36 | 2.1831 | 45.7 | (1,0,3) |
| 43.50 | 2.0805 | 1.6 | (1,1,3) |
| 46.24 | 1.9631 | 1.7 | (1,3,1) |
| 46.41 | 1.9566 | 3.9 | (0,3,2) |
| 47.71 | 1.9064 | 1.1 | (2,0,2) |
| 49.47 | 1.8425 | 1.5 | (1,2,3) |
| 53.34 | 1.7175 | 6.5 | (0,4,0) |
| 54.22 | 1.6919 | 4.7 | (0,3,3) |
| 54.64 | 1.6797 | 6.7 | (1,1,4) |
| 55.10 | 1.6669 | 19.7 | (2,2,2) |
| 55.67 | 1.6511 | 4.8 | (0,2,4) |
| 57.11 | 1.6127 | 8.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.95743
eV/atom
Energy/atom
-23.73365
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.7337
eV/atom
Volume/atom
19.06
ų
c/a Ratio
1.7035
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.0757
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.351%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3942
smaller = more stable mixing
VEC
8.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.132
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31387
Reference Citation
The crystal structure and related material properties of ErGaPd were obtained from the Materials Project database (MP-ID: mp-31387, 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_ErGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42110712
_cell_length_b 6.87011240
_cell_length_c 7.53136668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaPd
_chemical_formula_sum 'Er4 Ga4 Pd4'
_cell_volume 228.75398730
_cell_formula_units_Z 4
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
Er Er0 1 0.25000000 0.48493646 0.79958802 1.0
Er Er1 1 0.75000000 0.51506354 0.20041198 1.0
Er Er2 1 0.25000000 0.98493646 0.70041198 1.0
Er Er3 1 0.75000000 0.01506354 0.29958802 1.0
Ga Ga4 1 0.25000000 0.82092059 0.07790152 1.0
Ga Ga5 1 0.75000000 0.17907941 0.92209848 1.0
Ga Ga6 1 0.25000000 0.32092059 0.42209848 1.0
Ga Ga7 1 0.75000000 0.67907941 0.57790152 1.0
Pd Pd8 1 0.75000000 0.78169089 0.90636358 1.0
Pd Pd9 1 0.25000000 0.21830911 0.09363642 1.0
Pd Pd10 1 0.75000000 0.28169089 0.59363642 1.0
Pd Pd11 1 0.25000000 0.71830911 0.40636358 1.0
