PmNd(NiP)2
High-Entropy Materials HEAMP-ID: mp-3248411 · Space group: Imm2 (#44)
Basic Information
Formula
PmNd(NiP)2
MP-ID
mp-3248411
Elements
4
Sites
6
Density
7.1585
g/cm³
Volume
108.69
ų
Cell a
5.6387
Å
Cell b
5.6387
Å
Cell c
5.6387
Å
α Angle
138.99
°
β Angle
105.46
°
γ Angle
88.79
°
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 |
|---|---|---|---|
| 22.06 | 4.0291 | 8.7 | (1,1,-1) |
| 26.06 | 3.4193 | 54.5 | (0,0,1) |
| 26.09 | 3.4148 | 27.3 | (1,-1,1) |
| 34.40 | 2.6070 | 100.0 | (1,1,0) |
| 34.40 | 2.6070 | 100.0 | (1,1,-2) |
| 34.43 | 2.6051 | 99.8 | (2,0,0) |
| 45.00 | 2.0146 | 35.3 | (2,2,-2) |
| 45.95 | 1.9750 | 33.1 | (1,-1,-1) |
| 46.02 | 1.9724 | 66.0 | (1,-1,2) |
| 51.53 | 1.7734 | 1.2 | (0,2,0) |
| 51.53 | 1.7734 | 1.2 | (2,0,-2) |
| 51.59 | 1.7715 | 1.2 | (2,0,1) |
| 51.59 | 1.7715 | 3.5 | (0,2,-3) |
| 52.74 | 1.7357 | 8.3 | (2,2,-1) |
| 52.74 | 1.7357 | 8.3 | (3,1,-2) |
| 52.76 | 1.7351 | 8.3 | (3,1,-1) |
| 53.61 | 1.7097 | 4.0 | (0,0,2) |
| 53.61 | 1.7097 | 4.0 | (2,-2,0) |
| 53.68 | 1.7074 | 3.9 | (2,-2,2) |
| 58.66 | 1.5738 | 10.5 | (1,1,1) |
| 58.66 | 1.5738 | 31.4 | (3,-1,-1) |
| 58.73 | 1.5721 | 20.9 | (3,-1,1) |
| 66.27 | 1.4103 | 10.8 | (1,3,-1) |
| 66.27 | 1.4103 | 10.8 | (3,1,-3) |
Energy Properties
Formation Energy/atom
-1.25691
eV/atom
Energy/atom
-18.07794
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.0779
eV/atom
Volume/atom
18.12
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
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 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
0.3275
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.313%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4462
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.035
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-3248411
Reference Citation
The crystal structure and related material properties of PmNd(NiP)2 were obtained from the Materials Project database (MP-ID: mp-3248411, 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(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63873924
_cell_length_b 5.63873924
_cell_length_c 5.63873905
_cell_angle_alpha 138.99402986
_cell_angle_beta 105.45581806
_cell_angle_gamma 88.78887292
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNd(NiP)2
_chemical_formula_sum 'Pm1 Nd1 Ni2 P2'
_cell_volume 108.69391052
_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 0.00058695 1.00000000 0.00058695 1.0
Nd Nd1 1 0.50045261 0.50000000 0.00045261 1.0
Ni Ni2 1 0.91717907 0.25053928 0.66663879 1.0
Ni Ni3 1 0.41609851 0.74945972 0.66663779 1.0
P P4 1 0.58360349 0.25076306 0.33284144 1.0
P P5 1 0.08207738 0.74923594 0.33284144 1.0
