SmTlTe2

弹性数据 ELA

MP-ID: mp-999132 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SmTlTe2

MP-ID

mp-999132

Elements

Sites

Density

7.0155

g/cm³

Volume

144.37

Å³

Cell a

4.5289

Cell b

4.5289

Cell c

8.5380

α Angle

74.62

β Angle

74.62

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.87	4.0639	3.4	(0,0,2)
22.97	3.8723	1.8	(1,1,1)
23.83	3.7337	6.0	(1,1,0)
27.03	3.2984	100.0	(1,1,2)
27.03	3.2984	50.0	(0,1,-1)
29.22	3.0563	6.1	(1,0,2)
33.06	2.7093	3.1	(0,0,3)
37.37	2.4067	19.5	(1,0,3)
37.37	2.4067	38.9	(1,1,-2)
39.81	2.2644	18.4	(2,1,1)
39.81	2.2644	36.9	(1,2,1)
43.71	2.0708	2.0	(1,1,4)
44.59	2.0319	10.2	(0,0,4)
45.88	1.9781	1.1	(2,1,3)
45.88	1.9781	2.1	(1,2,3)
48.78	1.8668	20.0	(2,2,0)
48.78	1.8668	10.0	(0,2,2)
52.68	1.7375	3.4	(2,1,-2)
54.21	1.6921	1.2	(1,1,5)
54.21	1.6921	2.4	(1,0,-4)
55.74	1.6492	12.3	(2,2,4)
55.74	1.6492	6.1	(0,2,-2)
57.94	1.5918	1.5	(0,1,5)
61.30	1.5123	4.0	(2,1,5)

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Energy Properties

Formation Energy/atom

-1.27932

eV/atom

Energy/atom

-4.62349

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7072

eV/atom

Volume/atom

36.09

Å³

c/a Ratio

1.8852

Electronic Properties

Metallic

Non-metal

Band Gap

0.734

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

28.406

GPa

G_VRH

16.803

GPa

Young's Modulus E

42.107

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.691

Vickers Hardness Est.

2.638

GPa

Ductility

Ductile

Anisotropy

1.534

Lame λ

17.204

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5340

Homogeneous Poisson ν

0.2530

Debye Temperature

222.9

Sound Velocity

1,718.7

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (6)

aaacirdc aaaegvuu aaaeneci aaafafvv aaafbwiv aaagbmll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999132

Reference Citation

The crystal structure and related material properties of SmTlTe2 were obtained from the Materials Project database (MP-ID: mp-999132, 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_SmTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52886089
_cell_length_b   4.52885996
_cell_length_c   8.53798887
_cell_angle_alpha   74.62007432
_cell_angle_beta   74.62007144
_cell_angle_gamma   59.99999105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTlTe2
_chemical_formula_sum   'Sm1 Tl1 Te2'
_cell_volume   144.37068915
_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
  Tl  Tl1  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te2  1  0.73928740  0.73928740  0.78213880  1.0
  Te  Te3  1  0.26071260  0.26071260  0.21786120  1.0

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