MoPt2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-952 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

MoPt2

MP-ID

mp-952

Elements

Sites

Density

17.7661

g/cm³

Volume

45.44

Å³

Cell a

2.7575

Cell b

3.9641

Cell c

4.8069

α Angle

114.35

β Angle

106.67

γ Angle

90.00

Space Group

Immm

Point Group

mmm

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
21.38	4.1565	6.3	(0,0,1)
24.88	3.5781	14.2	(0,1,-1)
34.26	2.6173	3.2	(1,0,0)
34.26	2.6173	3.2	(1,0,-1)
39.69	2.2711	100.0	(0,1,-2)
39.82	2.2637	99.4	(1,1,-1)
43.55	2.0782	2.5	(0,0,2)
45.63	1.9880	1.9	(1,1,-2)
45.78	1.9821	33.5	(0,2,-1)
46.46	1.9546	32.0	(1,0,1)
46.46	1.9546	32.0	(1,0,-2)
51.05	1.7891	1.4	(0,2,-2)
58.40	1.5801	1.5	(1,2,-2)
60.47	1.5309	2.0	(1,1,1)
65.02	1.4343	1.6	(0,2,-3)
67.27	1.3917	21.3	(1,2,0)
67.27	1.3917	10.6	(1,2,-3)
67.27	1.3917	10.6	(1,-2,-1)
67.62	1.3855	10.4	(0,0,3)
67.99	1.3788	10.3	(2,0,-1)
80.54	1.1927	13.1	(0,3,-3)
80.62	1.1916	6.5	(1,3,-2)
80.62	1.1916	6.5	(1,-3,1)
81.44	1.1817	6.3	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.39728

eV/atom

Energy/atom

-43.41309

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4131

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

1.7432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

271.801

GPa

G_VRH

138.285

GPa

Young's Modulus E

354.701

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.966

Vickers Hardness Est.

13.219

GPa

Ductility

Brittle

Anisotropy

0.436

Lame λ

179.611

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Pt · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4360

Homogeneous Poisson ν

0.2830

Debye Temperature

374.1

Sound Velocity

3,109.5

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaacindw aaaegzis aaaeutfr aaafaohv aaafscmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-952

Reference Citation

The crystal structure and related material properties of MoPt2 were obtained from the Materials Project database (MP-ID: mp-952, 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_MoPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75750401
_cell_length_b   3.96413871
_cell_length_c   4.80686070
_cell_angle_alpha   114.35202784
_cell_angle_beta   106.66824856
_cell_angle_gamma   89.99999148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPt2
_chemical_formula_sum   'Mo1 Pt2'
_cell_volume   45.43505903
_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
  Mo  Mo0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.66334157  0.66334157  0.32668415  1.0
  Pt  Pt2  1  0.33665843  0.33665843  0.67331585  1.0

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