PmNd(GaSi)2
High-Entropy Materials HEAMP-ID: mp-3249548 · Space group: Imm2 (#44)
Basic Information
Formula
PmNd(GaSi)2
MP-ID
mp-3249548
Elements
4
Sites
6
Density
6.4265
g/cm³
Volume
125.28
ų
Cell a
5.9075
Å
Cell b
5.9075
Å
Cell c
5.9075
Å
α Angle
138.88
°
β Angle
105.32
°
γ Angle
88.99
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 21.08 | 4.2139 | 4.3 | (1,1,-1) |
| 24.80 | 3.5905 | 34.9 | (0,0,1) |
| 24.85 | 3.5830 | 17.1 | (1,-1,1) |
| 32.77 | 2.7330 | 33.3 | (1,1,-2) |
| 32.77 | 2.7330 | 100.0 | (2,0,-1) |
| 32.81 | 2.7297 | 33.4 | (0,2,-2) |
| 32.81 | 2.7297 | 33.4 | (2,0,0) |
| 42.93 | 2.1070 | 24.0 | (2,2,-2) |
| 43.63 | 2.0744 | 22.9 | (1,-1,-1) |
| 43.73 | 2.0701 | 45.5 | (1,-1,2) |
| 49.03 | 1.8580 | 2.2 | (0,2,-3) |
| 50.21 | 1.8172 | 5.3 | (2,2,-3) |
| 50.21 | 1.8172 | 5.3 | (1,3,-2) |
| 50.23 | 1.8162 | 2.6 | (1,3,-3) |
| 50.23 | 1.8162 | 2.6 | (3,1,-1) |
| 50.86 | 1.7953 | 5.1 | (0,0,2) |
| 50.98 | 1.7915 | 2.6 | (2,-2,2) |
| 55.65 | 1.6516 | 14.7 | (3,-1,-1) |
| 55.65 | 1.6516 | 14.7 | (1,1,1) |
| 55.76 | 1.6487 | 14.4 | (1,-3,3) |
| 62.87 | 1.4782 | 7.6 | (3,1,-3) |
| 62.87 | 1.4782 | 7.6 | (1,3,-1) |
| 62.94 | 1.4766 | 7.6 | (1,3,-4) |
| 62.94 | 1.4766 | 22.8 | (4,0,-1) |
Energy Properties
Formation Energy/atom
-0.77776
eV/atom
Energy/atom
-17.34304
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.3430
eV/atom
Volume/atom
20.88
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6322
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.749%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3414
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.379
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249548
Reference Citation
The crystal structure and related material properties of PmNd(GaSi)2 were obtained from the Materials Project database (MP-ID: mp-3249548, 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_PmNd(GaSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90745354
_cell_length_b 5.90745347
_cell_length_c 5.90745424
_cell_angle_alpha 138.88405071
_cell_angle_beta 105.32326280
_cell_angle_gamma 88.98896611
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNd(GaSi)2
_chemical_formula_sum 'Pm1 Nd1 Ga2 Si2'
_cell_volume 125.28202410
_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
Pm Pm0 1 0.00006725 1.00000000 0.00006725 1.0
Nd Nd1 1 0.49998202 0.50000000 0.99998202 1.0
Ga Ga2 1 0.58347584 0.25046558 0.33301126 1.0
Ga Ga3 1 0.08254669 0.74953342 0.33301126 1.0
Si Si4 1 0.91738039 0.25041728 0.66696411 1.0
Si Si5 1 0.41654582 0.74958172 0.66696311 1.0
