PrTeCl

Elasticity Data ELA

MP-ID: mp-1018941 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PrTeCl

MP-ID

mp-1018941

Elements

Sites

Density

6.0021

g/cm³

Volume

168.19

Å³

Cell a

4.5103

Cell b

4.5103

Cell c

8.2679

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
10.70	8.2679	9.3	(0,0,1)
21.50	4.1339	25.9	(0,0,2)
22.45	3.9594	15.1	(1,0,1)
27.98	3.1892	100.0	(1,1,0)
29.31	3.0475	67.7	(1,0,2)
30.03	2.9755	37.8	(1,1,1)
32.49	2.7560	8.1	(0,0,3)
35.55	2.5251	75.4	(1,1,2)
38.27	2.3517	71.1	(1,0,3)
39.98	2.2551	66.0	(2,0,0)
41.51	2.1757	1.9	(2,0,1)
43.39	2.0853	2.0	(1,1,3)
45.84	1.9797	15.2	(2,0,2)
46.33	1.9596	4.6	(2,1,1)
48.44	1.8790	4.1	(1,0,4)
50.34	1.8128	29.8	(2,1,2)
52.43	1.7453	7.8	(2,0,3)
55.58	1.6536	2.4	(0,0,5)
56.54	1.6277	45.5	(2,1,3)
57.82	1.5946	21.9	(2,2,0)
59.55	1.5525	27.3	(1,0,5)
60.79	1.5238	1.1	(2,0,4)
62.42	1.4878	6.2	(2,2,2)
63.36	1.4680	1.7	(1,1,5)

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Energy Properties

Formation Energy/atom

-2.03572

eV/atom

Energy/atom

-5.29816

eV/atom

Energy above Hull

0.1362

eV/atom

Uncorrected Energy

-22.4590

eV/atom

Volume/atom

28.03

Å³

c/a Ratio

1.8331

Electronic Properties

Metallic

Non-metal

Band Gap

0.421

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

57.809

GPa

G_VRH

28.206

GPa

Young's Modulus E

72.781

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.050

Vickers Hardness Est.

3.093

GPa

Ductility

Brittle

Anisotropy

0.318

Lame λ

39.005

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 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

0.3180

Homogeneous Poisson ν

0.2900

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadmjvn aaadsnmb aaaegsdk aaaeujau aaafdgtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018941

Reference Citation

The crystal structure and related material properties of PrTeCl were obtained from the Materials Project database (MP-ID: mp-1018941, 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_PrTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51026601
_cell_length_b   4.51026601
_cell_length_c   8.26785343
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTeCl
_chemical_formula_sum   'Pr2 Te2 Cl2'
_cell_volume   168.18880411
_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
  Pr  Pr0  1  0.75000000  0.75000000  0.76036693  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.23963307  1.0
  Te  Te2  1  0.75000000  0.75000000  0.36425223  1.0
  Te  Te3  1  0.25000000  0.25000000  0.63574777  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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