TbTlTe2

Elasticity Data ELA

MP-ID: mp-999121 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TbTlTe2

MP-ID

mp-999121

Elements

Sites

Density

7.3155

g/cm³

Volume

140.40

Å³

Cell a

4.4643

Cell b

4.4643

Cell c

8.5330

α Angle

74.84

β Angle

74.84

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
21.85	4.0672	2.8	(0,0,2)
23.29	3.8185	1.5	(1,0,0)
24.15	3.6856	4.6	(1,1,0)
27.31	3.2656	100.0	(1,0,-1)
29.47	3.0305	2.7	(1,0,2)
29.47	3.0305	1.4	(1,1,-1)
33.04	2.7115	2.2	(0,0,3)
34.65	2.5890	1.0	(1,0,-2)
37.56	2.3948	12.9	(1,0,3)
37.56	2.3948	25.7	(0,1,3)
40.41	2.2321	24.4	(1,-1,0)
40.41	2.2321	12.2	(1,2,1)
43.87	2.0636	2.5	(1,0,-3)
44.55	2.0336	6.6	(0,0,4)
46.40	1.9568	2.1	(2,1,3)
49.46	1.8428	6.6	(2,0,2)
49.46	1.8428	6.6	(0,2,2)
49.46	1.8428	6.6	(2,2,0)
53.15	1.7233	1.8	(2,1,4)
53.15	1.7233	1.2	(1,2,-2)
54.33	1.6886	2.6	(1,0,-4)
56.35	1.6328	8.0	(2,0,-2)
56.35	1.6328	4.0	(2,2,4)
58.04	1.5890	1.9	(1,0,5)

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Energy Properties

Formation Energy/atom

-1.26690

eV/atom

Energy/atom

-4.59089

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0705

eV/atom

Volume/atom

35.10

Å³

c/a Ratio

1.9114

Electronic Properties

Metallic

Non-metal

Band Gap

0.653

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

29.494

GPa

G_VRH

17.502

GPa

Young's Modulus E

43.835

GPa

Poisson Ratio ν

0.252

Pugh Ratio K/G

1.685

Vickers Hardness Est.

2.795

GPa

Ductility

Ductile

Anisotropy

1.449

Lame λ

17.826

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4490

Homogeneous Poisson ν

0.2520

Debye Temperature

225.9

Sound Velocity

1,717.7

m/s

Homogeneity

0.2520

Related Tasks

Related computation task IDs (6)

aaacipob aaaegsfx aaaemywb aaafatby aaafwwwf aaagbmzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999121

Reference Citation

The crystal structure and related material properties of TbTlTe2 were obtained from the Materials Project database (MP-ID: mp-999121, 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_TbTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46425164
_cell_length_b   4.46425104
_cell_length_c   8.53295118
_cell_angle_alpha   74.83563944
_cell_angle_beta   74.83563131
_cell_angle_gamma   60.00001226
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTlTe2
_chemical_formula_sum   'Tb1 Tl1 Te2'
_cell_volume   140.39518459
_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
  Tb  Tb0  1  -0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te2  1  0.73807510  0.73807510  0.78577270  1.0
  Te  Te3  1  0.26192490  0.26192490  0.21422730  1.0

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