SnMo3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30788 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

SnMo3

MP-ID

mp-30788

Elements

Sites

Density

10.1787

g/cm³

Volume

132.64

Å³

Cell a

5.0999

Cell b

5.0999

Cell c

5.0999

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
24.69	3.6062	2.1	(1,1,0)
35.20	2.5499	43.7	(2,0,0)
39.51	2.2807	100.0	(2,1,0)
43.47	2.0820	96.8	(2,1,1)
63.15	1.4722	5.7	(2,2,2)
66.05	1.4145	21.0	(3,2,0)
68.89	1.3630	49.9	(3,2,1)
74.41	1.2750	17.5	(4,0,0)
85.07	1.1404	14.8	(4,2,0)
87.69	1.1129	20.4	(4,2,1)

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Energy Properties

Formation Energy/atom

0.05509

eV/atom

Energy/atom

-25.68544

eV/atom

Energy above Hull

0.0551

eV/atom

Uncorrected Energy

-25.6854

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

216.251

GPa

G_VRH

102.767

GPa

Young's Modulus E

266.142

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.104

Vickers Hardness Est.

9.587

GPa

Ductility

Brittle

Anisotropy

0.252

Lame λ

147.740

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2520

Homogeneous Poisson ν

0.2950

Debye Temperature

414.0

Sound Velocity

3,546.9

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadmidx aaadsrez aaaelwli aaaeungm aaafikas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30788

Reference Citation

The crystal structure and related material properties of SnMo3 were obtained from the Materials Project database (MP-ID: mp-30788, 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_SnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09988603
_cell_length_b   5.09988603
_cell_length_c   5.09988603
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMo3
_chemical_formula_sum   'Sn2 Mo6'
_cell_volume   132.64210712
_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
  Sn  Sn0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Sn  Sn1  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo2  1  0.25000000  -0.00000000  0.50000000  1.0
  Mo  Mo3  1  0.75000000  -0.00000000  0.50000000  1.0
  Mo  Mo4  1  -0.00000000  0.50000000  0.25000000  1.0
  Mo  Mo5  1  -0.00000000  0.50000000  0.75000000  1.0
  Mo  Mo6  1  0.50000000  0.75000000  -0.00000000  1.0
  Mo  Mo7  1  0.50000000  0.25000000  -0.00000000  1.0

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