PmNd(ZnSi)2
High-Entropy Materials HEAMP-ID: mp-3252325 · Space group: Imm2 (#44)
Basic Information
Formula
PmNd(ZnSi)2
MP-ID
mp-3252325
Elements
4
Sites
6
Density
6.2685
g/cm³
Volume
126.16
ų
Cell a
5.9280
Å
Cell b
5.9280
Å
Cell c
5.9280
Å
α Angle
139.05
°
β Angle
105.48
°
γ Angle
88.73
°
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 |
|---|---|---|---|
| 20.96 | 4.2379 | 3.6 | (1,1,-1) |
| 24.79 | 3.5909 | 26.3 | (0,0,1) |
| 24.81 | 3.5892 | 13.1 | (1,-1,1) |
| 32.69 | 2.7396 | 100.0 | (1,1,-2) |
| 32.70 | 2.7389 | 50.0 | (2,0,0) |
| 42.67 | 2.1189 | 18.1 | (2,2,-2) |
| 43.65 | 2.0735 | 16.9 | (1,-1,-1) |
| 43.67 | 2.0725 | 33.8 | (1,-1,2) |
| 49.98 | 1.8249 | 8.2 | (2,2,-3) |
| 49.98 | 1.8247 | 4.1 | (3,1,-1) |
| 50.86 | 1.7954 | 3.9 | (0,0,2) |
| 50.88 | 1.7946 | 1.9 | (2,-2,2) |
| 55.59 | 1.6532 | 21.7 | (3,-1,-1) |
| 55.62 | 1.6525 | 10.8 | (3,-1,1) |
| 62.69 | 1.4820 | 11.3 | (3,1,-3) |
| 62.71 | 1.4816 | 11.3 | (1,3,-4) |
| 62.71 | 1.4816 | 11.3 | (3,1,0) |
| 68.50 | 1.3698 | 2.4 | (4,0,-2) |
| 68.52 | 1.3694 | 1.6 | (4,0,0) |
| 69.21 | 1.3574 | 1.5 | (1,-1,-2) |
| 69.24 | 1.3569 | 1.5 | (1,-1,3) |
| 69.26 | 1.3567 | 1.5 | (2,-2,3) |
| 71.81 | 1.3146 | 5.0 | (3,3,-4) |
| 71.81 | 1.3146 | 5.0 | (3,3,-2) |
Energy Properties
Formation Energy/atom
-0.72869
eV/atom
Energy/atom
-16.44991
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.4499
eV/atom
Volume/atom
21.03
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
Zn · 0.333
Element Family
3d-TM
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
0.7022
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.881%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3185
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.494
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-3252325
Reference Citation
The crystal structure and related material properties of PmNd(ZnSi)2 were obtained from the Materials Project database (MP-ID: mp-3252325, 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(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92798177
_cell_length_b 5.92798158
_cell_length_c 5.92798184
_cell_angle_alpha 139.05164467
_cell_angle_beta 105.47628353
_cell_angle_gamma 88.73136224
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNd(ZnSi)2
_chemical_formula_sum 'Pm1 Nd1 Zn2 Si2'
_cell_volume 126.15566182
_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 0.00017644 1.00000000 0.00017644 1.0
Nd Nd1 1 0.49996816 0.50000000 0.99996816 1.0
Zn Zn2 1 0.58395203 0.25069280 0.33326023 1.0
Zn Zn3 1 0.08256743 0.74930620 0.33326023 1.0
Si Si4 1 0.91716676 0.25049878 0.66666797 1.0
Si Si5 1 0.41616719 0.74950022 0.66666697 1.0
