LaTeCl

Elasticity Data ELA

MP-ID: mp-1018752 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LaTeCl

MP-ID

mp-1018752

Elements

Sites

Density

5.8087

g/cm³

Volume

172.64

Å³

Cell a

4.5552

Cell b

4.5552

Cell c

8.3201

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
10.63	8.3201	9.6	(0,0,1)
21.36	4.1601	26.3	(0,0,2)
22.25	3.9956	12.0	(1,0,1)
27.70	3.2210	100.0	(1,1,0)
29.07	3.0718	67.2	(1,0,2)
29.74	3.0038	39.6	(1,1,1)
32.28	2.7734	9.5	(0,0,3)
35.24	2.5468	77.8	(1,1,2)
37.98	2.3689	67.7	(1,0,3)
39.57	2.2776	66.9	(2,0,0)
41.09	2.1968	2.0	(2,0,1)
43.04	2.1017	2.9	(1,1,3)
45.40	1.9978	15.6	(2,0,2)
45.86	1.9787	3.6	(2,1,1)
48.09	1.8921	4.4	(1,0,4)
49.84	1.8296	29.8	(2,1,2)
51.95	1.7601	9.3	(2,0,3)
55.20	1.6640	2.0	(0,0,5)
56.01	1.6418	43.6	(2,1,3)
57.20	1.6105	22.3	(2,2,0)
59.11	1.5630	28.5	(1,0,5)
60.26	1.5359	1.0	(2,0,4)
61.77	1.5019	6.4	(2,2,2)
62.86	1.4784	1.1	(1,1,5)

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Energy Properties

Formation Energy/atom

-2.16978

eV/atom

Energy/atom

-5.47906

eV/atom

Energy above Hull

0.1364

eV/atom

Uncorrected Energy

-22.7115

eV/atom

Volume/atom

28.77

Å³

c/a Ratio

1.8265

Electronic Properties

Metallic

Non-metal

Band Gap

0.657

Direct Gap

Yes

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

55.059

GPa

G_VRH

26.822

GPa

Young's Modulus E

69.225

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.053

Vickers Hardness Est.

2.906

GPa

Ductility

Brittle

Anisotropy

0.266

Lame λ

37.178

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2660

Homogeneous Poisson ν

0.2900

Debye Temperature

301.6

Sound Velocity

2,397.3

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadmueg aaaembex aaaenmgf aaaeyhqj aaafjkar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018752

Reference Citation

The crystal structure and related material properties of LaTeCl were obtained from the Materials Project database (MP-ID: mp-1018752, 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_LaTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55521034
_cell_length_b   4.55521034
_cell_length_c   8.32011452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTeCl
_chemical_formula_sum   'La2 Te2 Cl2'
_cell_volume   172.64188741
_cell_formula_units_Z   2
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
  La  La0  1  0.75000000  0.75000000  0.75910166  1.0
  La  La1  1  0.25000000  0.25000000  0.24089834  1.0
  Te  Te2  1  0.75000000  0.75000000  0.36193058  1.0
  Te  Te3  1  0.25000000  0.25000000  0.63806942  1.0
  Cl  Cl4  1  0.75000000  0.25000000  -0.00000000  1.0
  Cl  Cl5  1  0.25000000  0.75000000  -0.00000000  1.0

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