PmNi2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862952 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmNi2Sn

MP-ID

mp-862952

Elements

Sites

Density

9.0379

g/cm³

Volume

70.02

Å³

Cell a

4.6264

Cell b

4.6264

Cell c

4.6264

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
23.55	3.7774	1.6	(1,0,0)
27.26	3.2714	19.9	(1,1,0)
27.26	3.2714	9.9	(1,0,1)
38.93	2.3132	66.7	(1,2,1)
38.93	2.3132	100.0	(2,1,1)
38.93	2.3132	33.3	(1,-1,0)
48.18	1.8887	2.3	(2,2,2)
48.18	1.8887	4.6	(0,2,0)
48.18	1.8887	2.3	(2,0,0)
56.24	1.6357	22.5	(2,2,0)
56.24	1.6357	11.3	(2,0,2)
63.60	1.4630	4.3	(2,3,1)
63.60	1.4630	3.3	(3,2,1)
63.60	1.4630	4.3	(2,1,-1)
63.60	1.4630	1.1	(2,-1,1)
70.51	1.3355	11.4	(3,3,2)
70.51	1.3355	5.7	(3,2,3)
70.51	1.3355	5.7	(0,1,3)
70.51	1.3355	28.4	(3,1,0)
70.51	1.3355	17.0	(2,-1,-1)
83.60	1.1566	7.2	(2,4,2)
83.60	1.1566	3.6	(4,2,2)
83.60	1.1566	7.2	(2,0,-2)
83.60	1.1566	3.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.39440

eV/atom

Energy/atom

-5.47449

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9292

eV/atom

Volume/atom

17.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.2808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3456

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (5)

aaachunr aaadwnvt aaaeimrq aaaetecl aaafjdbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862952

Reference Citation

The crystal structure and related material properties of PmNi2Sn were obtained from the Materials Project database (MP-ID: mp-862952, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PmNi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62640094
_cell_length_b   4.62640167
_cell_length_c   4.62640166
_cell_angle_alpha   59.99997932
_cell_angle_beta   59.99998443
_cell_angle_gamma   59.99997416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmNi2Sn
_chemical_formula_sum   'Pm1 Ni2 Sn1'
_cell_volume   70.01881173
_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  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.74999900  0.74999900  0.74999900  1.0

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