PmTh(NiP)2

High-Entropy Materials HEA

MP-ID: mp-3251787 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PmTh(NiP)2

MP-ID

mp-3251787

Elements

Sites

Density

8.4596

g/cm³

Volume

109.21

Å³

Cell a

5.6339

Cell b

5.6339

Cell c

5.6339

α Angle

138.69

β Angle

104.81

γ Angle

89.61

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.01	5.2122	13.7	(1,0,0)
22.24	3.9972	19.6	(1,1,-1)
25.02	3.5590	5.3	(0,1,0)
25.89	3.4408	72.1	(0,0,1)
25.92	3.4371	35.9	(1,-1,1)
34.39	2.6077	100.0	(1,1,0)
34.39	2.6077	100.0	(2,0,-1)
34.41	2.6061	50.0	(2,0,0)
34.41	2.6061	50.0	(0,2,-2)
36.15	2.4847	2.1	(2,1,-1)
36.34	2.4724	4.7	(1,0,1)
40.77	2.2134	1.9	(1,2,-1)
40.97	2.2027	1.6	(2,-1,1)
45.38	1.9986	32.7	(2,2,-2)
45.65	1.9873	32.1	(1,-1,-1)
45.70	1.9851	32.0	(1,-1,2)
45.70	1.9851	32.0	(2,-2,1)
48.95	1.8609	1.5	(2,1,0)
49.06	1.8569	1.6	(1,0,-2)
51.35	1.7795	2.6	(0,2,0)
51.35	1.7795	2.6	(2,0,-2)
51.39	1.7779	2.6	(2,0,1)
51.39	1.7779	7.7	(3,-1,0)
52.98	1.7282	10.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-1.27573

eV/atom

Energy/atom

-25.43964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4396

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.0472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4128

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdait

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251787

Reference Citation

The crystal structure and related material properties of PmTh(NiP)2 were obtained from the Materials Project database (MP-ID: mp-3251787, 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_PmTh(NiP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63387071
_cell_length_b   5.63387061
_cell_length_c   5.63387043
_cell_angle_alpha   138.69060845
_cell_angle_beta   104.80985757
_cell_angle_gamma   89.61221052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmTh(NiP)2
_chemical_formula_sum   'Pm1 Th1 Ni2 P2'
_cell_volume   109.21030630
_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  0.00017363  1.00000000  0.00017363  1.0
  Th  Th1  1  0.49980817  0.50000000  0.99980817  1.0
  Ni  Ni2  1  0.91544991  0.24871499  0.66673592  1.0
  Ni  Ni3  1  0.41802193  0.75128601  0.66673692  1.0
  P  P4  1  0.58130537  0.24803319  0.33327218  1.0
  P  P5  1  0.08524099  0.75196781  0.33327318  1.0

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