NiPt

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-945 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NiPt

MP-ID

mp-945

Elements

Sites

Density

16.0363

g/cm³

Volume

52.56

Å³

Cell a

3.5783

Cell b

3.8324

Cell c

3.8324

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 14)

2θ	d (Å)	I	hkl
24.88	3.5783	23.0	(1,0,0)
33.06	2.7099	22.7	(0,1,1)
41.81	2.1603	100.0	(1,1,1)
47.45	1.9162	34.7	(0,2,0)
51.05	1.7892	14.0	(2,0,0)
54.31	1.6893	12.0	(1,2,0)
62.17	1.4931	8.1	(2,1,1)
69.36	1.3550	11.0	(0,2,2)
72.24	1.3077	19.6	(2,2,0)
74.95	1.2672	4.9	(1,2,2)
79.01	1.2119	4.3	(0,3,1)
80.53	1.1928	1.0	(3,0,0)
84.38	1.1479	26.2	(1,3,1)
89.85	1.0917	11.6	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.09512

eV/atom

Energy/atom

-6.02075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.0208

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

1.0710

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5858

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.049200

μB/Å³

Elastic Properties

K_VRH

216.646

GPa

G_VRH

93.380

GPa

Young's Modulus E

244.947

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.320

Vickers Hardness Est.

7.617

GPa

Ductility

Brittle

Anisotropy

0.468

Lame λ

154.393

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4680

Homogeneous Poisson ν

0.3120

Debye Temperature

340.5

Sound Velocity

2,699.4

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (6)

aaadmjup aaadrcjs aaaegzfz aaaeutuv aaafatqx aaafwybp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-945

Reference Citation

The crystal structure and related material properties of NiPt were obtained from the Materials Project database (MP-ID: mp-945, 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_NiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57832000
_cell_length_b   3.83243361
_cell_length_c   3.83243361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPt
_chemical_formula_sum   'Ni2 Pt2'
_cell_volume   52.55674452
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.50000000  1.0

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