LuTlTe2

弹性数据 ELA

MP-ID: mp-1017508 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LuTlTe2

MP-ID

mp-1017508

Elements

Sites

Density

7.8162

g/cm³

Volume

134.81

Å³

Cell a

4.3750

Cell b

4.3750

Cell c

8.5159

α Angle

75.12

β Angle

75.12

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
10.88	8.1327	1.3	(0,0,1)
21.86	4.0664	3.9	(0,0,2)
24.60	3.6184	5.8	(1,1,0)
27.72	3.2185	100.0	(1,0,-1)
29.86	2.9926	3.9	(1,0,2)
33.04	2.7109	2.4	(0,0,3)
34.98	2.5652	1.4	(0,1,-2)
37.87	2.3757	25.2	(0,1,3)
37.87	2.3757	12.6	(1,0,3)
41.27	2.1875	24.2	(1,-1,0)
41.27	2.1875	12.1	(1,2,1)
44.15	2.0513	1.2	(1,0,-3)
44.15	2.0513	2.4	(1,1,4)
44.56	2.0332	6.2	(0,0,4)
47.18	1.9264	1.1	(2,1,-1)
47.18	1.9264	2.2	(1,2,-1)
47.50	1.9141	1.9	(1,0,4)
48.64	1.8720	1.0	(2,0,0)
50.44	1.8092	6.5	(2,0,2)
50.44	1.8092	12.9	(2,2,0)
53.85	1.7024	3.6	(1,-1,3)
54.57	1.6818	2.6	(1,0,-4)
57.25	1.6092	11.5	(2,0,-2)
58.28	1.5833	3.0	(1,0,5)

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Energy Properties

Formation Energy/atom

-1.21343

eV/atom

Energy/atom

-4.50837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7169

eV/atom

Volume/atom

33.70

Å³

c/a Ratio

1.9465

Electronic Properties

Metallic

Non-metal

Band Gap

0.639

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

30.603

GPa

G_VRH

18.299

GPa

Young's Modulus E

45.774

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.672

Vickers Hardness Est.

3.001

GPa

Ductility

Ductile

Anisotropy

1.258

Lame λ

18.404

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

1.2580

Homogeneous Poisson ν

0.2510

Debye Temperature

228.4

Sound Velocity

1,698.8

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (6)

aaacioya aaadsxer aaaehjnx aaaenbbe aaafjimd aaagbmns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017508

Reference Citation

The crystal structure and related material properties of LuTlTe2 were obtained from the Materials Project database (MP-ID: mp-1017508, 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_LuTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37498651
_cell_length_b   4.37498610
_cell_length_c   8.51592536
_cell_angle_alpha   75.11552942
_cell_angle_beta   75.11553310
_cell_angle_gamma   60.00000312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuTlTe2
_chemical_formula_sum   'Lu1 Tl1 Te2'
_cell_volume   134.80898009
_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
  Lu  Lu0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  -0.00000000  1.0
  Te  Te2  1  0.76399613  0.76399613  0.70800962  1.0
  Te  Te3  1  0.23600387  0.23600387  0.29199038  1.0

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