TmTlTe2

弹性数据 ELA

MP-ID: mp-1008561 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TmTlTe2

MP-ID

mp-1008561

Elements

Sites

Density

7.6402

g/cm³

Volume

136.60

Å³

Cell a

4.4059

Cell b

4.4059

Cell c

8.5146

α Angle

75.01

β Angle

75.01

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
10.89	8.1257	1.3	(0,0,1)
21.88	4.0629	5.3	(0,0,2)
23.60	3.7697	1.6	(1,0,0)
24.45	3.6414	5.4	(1,0,1)
24.45	3.6414	2.7	(1,1,0)
27.58	3.2341	100.0	(1,0,-1)
27.58	3.2341	50.0	(1,1,2)
29.73	3.0048	4.0	(1,0,2)
29.73	3.0048	2.0	(1,1,-1)
33.07	2.7086	3.5	(0,0,3)
34.88	2.5722	2.5	(1,0,-2)
37.78	2.3811	56.9	(1,0,3)
40.97	2.2030	18.2	(1,-1,0)
40.97	2.2030	36.4	(2,1,1)
44.08	2.0543	4.9	(1,0,-3)
44.60	2.0314	9.4	(0,0,4)
46.92	1.9366	1.5	(1,-1,2)
46.92	1.9366	3.1	(2,1,-1)
47.44	1.9163	2.6	(1,0,4)
50.10	1.8207	9.8	(2,0,2)
50.10	1.8207	9.8	(0,2,2)
50.10	1.8207	9.8	(2,2,0)
53.63	1.7091	2.7	(1,-1,3)
53.63	1.7091	2.7	(2,1,4)

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Energy Properties

Formation Energy/atom

-1.23423

eV/atom

Energy/atom

-4.51937

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.0027

eV/atom

Volume/atom

34.15

Å³

c/a Ratio

1.9325

Electronic Properties

Metallic

Non-metal

Band Gap

0.664

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

30.528

GPa

G_VRH

18.038

GPa

Young's Modulus E

45.210

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.692

Vickers Hardness Est.

2.869

GPa

Ductility

Ductile

Anisotropy

1.339

Lame λ

18.503

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

1.3390

Homogeneous Poisson ν

0.2530

Debye Temperature

227.7

Sound Velocity

1,706.5

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (6)

aaaciqap aaaehhbz aaaencpx aaafaqmc aaafdgue aaagbnvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008561

Reference Citation

The crystal structure and related material properties of TmTlTe2 were obtained from the Materials Project database (MP-ID: mp-1008561, 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_TmTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40590891
_cell_length_b   4.40590894
_cell_length_c   8.51459883
_cell_angle_alpha   75.00548198
_cell_angle_beta   75.00547543
_cell_angle_gamma   60.00001593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTlTe2
_chemical_formula_sum   'Tm1 Tl1 Te2'
_cell_volume   136.60445888
_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
  Tm  Tm0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  -0.00000000  1.0
  Te  Te2  1  0.76340732  0.76340732  0.70977704  1.0
  Te  Te3  1  0.23659268  0.23659268  0.29022296  1.0

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