SmPt3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30845 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

SmPt3

MP-ID

mp-30845

Elements

Sites

Density

17.1337

g/cm³

Volume

71.29

Å³

Cell a

4.1465

Cell b

4.1465

Cell c

4.1465

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 5)

2θ	d (Å)	I	hkl
37.57	2.3940	100.0	(1,1,1)
43.66	2.0733	49.5	(2,0,0)
63.45	1.4660	33.0	(2,2,0)
76.14	1.2502	39.2	(3,1,1)
80.19	1.1970	11.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.89533

eV/atom

Energy/atom

-6.62833

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.0351

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

160.432

GPa

G_VRH

64.907

GPa

Young's Modulus E

171.582

GPa

Poisson Ratio ν

0.322

Pugh Ratio K/G

2.472

Vickers Hardness Est.

4.969

GPa

Ductility

Brittle

Anisotropy

0.257

Lame λ

117.161

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2570

Homogeneous Poisson ν

0.3220

Debye Temperature

268.1

Sound Velocity

2,180.1

m/s

Homogeneity

0.3220

Related Tasks

Related computation task IDs (5)

aaadmnhs aaadsxyh aaaehlfy aaaeuorm aaafjidt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30845

Reference Citation

The crystal structure and related material properties of SmPt3 were obtained from the Materials Project database (MP-ID: mp-30845, 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_SmPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14650321
_cell_length_b   4.14650321
_cell_length_c   4.14650321
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPt3
_chemical_formula_sum   'Sm1 Pt3'
_cell_volume   71.29285679
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  -0.00000000  1.0
  Pt  Pt2  1  0.50000000  -0.00000000  0.50000000  1.0
  Pt  Pt3  1  -0.00000000  0.50000000  0.50000000  1.0

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