NdTeCl

Elasticity Data ELA

MP-ID: mp-1018818 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NdTeCl

MP-ID

mp-1018818

Elements

Sites

Density

6.1893

g/cm³

Volume

164.89

Å³

Cell a

4.4808

Cell b

4.4808

Cell c

8.2128

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
10.77	8.2128	8.9	(0,0,1)
21.64	4.1064	26.5	(0,0,2)
22.61	3.9334	16.3	(1,0,1)
28.16	3.1684	100.0	(1,1,0)
29.51	3.0274	66.7	(1,0,2)
30.23	2.9560	36.7	(1,1,1)
32.71	2.7376	7.8	(0,0,3)
35.80	2.5085	75.7	(1,1,2)
38.54	2.3361	70.9	(1,0,3)
40.25	2.2404	65.5	(2,0,0)
41.79	2.1614	1.8	(2,0,1)
43.70	2.0715	1.9	(1,1,3)
46.16	1.9667	15.5	(2,0,2)
46.66	1.9468	4.9	(2,1,1)
48.79	1.8666	4.2	(1,0,4)
50.69	1.8009	29.3	(2,1,2)
52.80	1.7338	7.5	(2,0,3)
55.98	1.6426	2.4	(0,0,5)
56.95	1.6170	45.3	(2,1,3)
58.24	1.5842	21.7	(2,2,0)
59.98	1.5422	27.2	(1,0,5)
61.23	1.5137	1.2	(2,0,4)
62.88	1.4780	6.3	(2,2,2)
63.29	1.4695	1.0	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.02527

eV/atom

Energy/atom

-5.27860

eV/atom

Energy above Hull

0.1501

eV/atom

Uncorrected Energy

-22.4499

eV/atom

Volume/atom

27.48

Å³

c/a Ratio

1.8329

Electronic Properties

Metallic

Non-metal

Band Gap

0.413

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

58.830

GPa

G_VRH

28.775

GPa

Young's Modulus E

74.224

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.044

Vickers Hardness Est.

3.183

GPa

Ductility

Brittle

Anisotropy

0.355

Lame λ

39.647

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

0.3550

Homogeneous Poisson ν

0.2900

Debye Temperature

305.3

Sound Velocity

2,405.3

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadmiko aaadsmix aaaeksze aaaeujse aaafdght

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018818

Reference Citation

The crystal structure and related material properties of NdTeCl were obtained from the Materials Project database (MP-ID: mp-1018818, 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_NdTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48077202
_cell_length_b   4.48077202
_cell_length_c   8.21278211
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTeCl
_chemical_formula_sum   'Nd2 Te2 Cl2'
_cell_volume   164.89063723
_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
  Nd  Nd0  1  0.75000000  0.75000000  0.76051350  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.23948650  1.0
  Te  Te2  1  0.75000000  0.75000000  0.36411357  1.0
  Te  Te3  1  0.25000000  0.25000000  0.63588643  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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