ErTlTe2

弹性数据 ELA

MP-ID: mp-1007907 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ErTlTe2

MP-ID

mp-1007907

Elements

Sites

Density

7.5600

g/cm³

Volume

137.68

Å³

Cell a

4.4135

Cell b

4.4135

Cell c

8.5503

α Angle

75.04

β Angle

75.04

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
10.84	8.1618	1.0	(0,0,1)
21.78	4.0809	5.1	(0,0,2)
23.56	3.7765	1.8	(1,1,1)
24.40	3.6485	5.2	(1,1,0)
24.40	3.6485	2.6	(0,1,1)
27.51	3.2421	50.0	(1,1,2)
27.51	3.2421	100.0	(1,0,-1)
29.65	3.0131	6.1	(1,0,2)
32.92	2.7206	3.6	(0,0,3)
34.77	2.5804	2.3	(1,1,3)
37.65	2.3891	57.4	(1,0,3)
40.89	2.2068	54.5	(2,1,1)
43.91	2.0618	4.7	(1,1,4)
44.40	2.0404	9.6	(0,0,4)
46.80	1.9411	2.2	(2,1,3)
46.80	1.9411	2.2	(1,2,-1)
47.25	1.9235	2.4	(1,0,4)
50.00	1.8243	29.2	(2,2,0)
51.32	1.7803	1.4	(2,2,3)
53.46	1.7138	4.5	(2,1,4)
54.30	1.6895	4.0	(1,1,5)
56.79	1.6211	17.5	(2,2,4)
57.99	1.5904	3.8	(1,0,5)
61.56	1.5065	1.8	(2,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.24376

eV/atom

Energy/atom

-4.55021

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7111

eV/atom

Volume/atom

34.42

Å³

c/a Ratio

1.9373

Electronic Properties

Metallic

Non-metal

Band Gap

0.661

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

29.857

GPa

G_VRH

17.841

GPa

Young's Modulus E

44.633

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.674

Vickers Hardness Est.

2.908

GPa

Ductility

Ductile

Anisotropy

1.331

Lame λ

17.963

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

1.3310

Homogeneous Poisson ν

0.2510

Debye Temperature

226.7

Sound Velocity

1,705.6

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaaciowv aaadrfaw aaaehawh aaaeneby aaafiefn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007907

Reference Citation

The crystal structure and related material properties of ErTlTe2 were obtained from the Materials Project database (MP-ID: mp-1007907, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ErTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41352571
_cell_length_b   4.41352536
_cell_length_c   8.55028799
_cell_angle_alpha   75.04310598
_cell_angle_beta   75.04310471
_cell_angle_gamma   59.99999472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTlTe2
_chemical_formula_sum   'Er1 Tl1 Te2'
_cell_volume   137.68473796
_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
  Er  Er0  1  0.00000000  0.00000000  -0.00000000  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te2  1  0.73686384  0.73686384  0.78940748  1.0
  Te  Te3  1  0.26313616  0.26313616  0.21059252  1.0

Get direct link