SmTe3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9399 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmTe3

MP-ID

mp-9399

Elements

Sites

Density

6.9770

g/cm³

Volume

253.79

Å³

Cell a

4.3650

Cell b

4.3662

Cell c

13.4933

α Angle

90.00

β Angle

99.29

γ Angle

90.00

Space Group

Cmcm

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
6.64	13.3162	21.3	(0,0,1)
13.30	6.6581	19.4	(0,0,2)
20.00	4.4387	7.7	(0,0,3)
20.62	4.3077	1.6	(1,0,0)
20.62	4.3073	1.7	(1,0,-1)
21.42	4.1489	7.8	(0,1,1)
22.70	3.9175	3.1	(1,0,1)
22.70	3.9167	3.1	(1,0,-2)
24.38	3.6512	1.0	(0,1,2)
26.78	3.3291	86.3	(0,0,4)
28.68	3.1127	10.4	(0,1,3)
29.12	3.0665	19.0	(1,1,0)
29.12	3.0663	19.0	(1,1,-1)
30.66	2.9159	99.9	(1,1,1)
30.66	2.9155	100.0	(1,1,-2)
31.18	2.8684	11.5	(1,0,3)
31.19	2.8677	11.5	(1,0,-4)
33.55	2.6710	50.3	(1,1,2)
33.56	2.6706	50.1	(1,1,-3)
33.65	2.6632	1.5	(0,0,5)
33.86	2.6473	30.0	(0,1,4)
36.69	2.4497	13.2	(1,0,4)
36.70	2.4491	13.2	(1,0,-5)
37.52	2.3974	23.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.11741

eV/atom

Energy/atom

-27.61356

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6136

eV/atom

Volume/atom

31.72

Å³

c/a Ratio

3.0913

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

22.055

GPa

G_VRH

12.107

GPa

Young's Modulus E

30.703

GPa

Poisson Ratio ν

0.268

Pugh Ratio K/G

1.822

Vickers Hardness Est.

1.264

GPa

Ductility

Brittle

Anisotropy

20.031

Lame λ

13.984

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Te · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

20.0310

Homogeneous Poisson ν

0.2680

Homogeneity

0.2680

Related Tasks

Related computation task IDs (5)

aaadnapo aaadswce aaaeijqt aaaeublf aaafcpmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9399

Reference Citation

The crystal structure and related material properties of SmTe3 were obtained from the Materials Project database (MP-ID: mp-9399, 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_SmTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36495199
_cell_length_b   4.36623132
_cell_length_c   13.49330837
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.29294011
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTe3
_chemical_formula_sum   'Sm2 Te6'
_cell_volume   253.78565961
_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
  Sm  Sm0  1  0.82933040  0.25000000  0.65857968  1.0
  Sm  Sm1  1  0.17066960  0.75000000  0.34142032  1.0
  Te  Te2  1  0.70623025  0.25000000  0.41278672  1.0
  Te  Te3  1  0.29376975  0.75000000  0.58721328  1.0
  Te  Te4  1  0.07454235  0.25000000  0.14917255  1.0
  Te  Te5  1  0.92545765  0.75000000  0.85082745  1.0
  Te  Te6  1  0.57448813  0.75000000  0.14908248  1.0
  Te  Te7  1  0.42551187  0.25000000  0.85091752  1.0

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