CeTeCl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018667 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeTeCl

MP-ID

mp-1018667

Elements

Sites

Density

6.0403

g/cm³

Volume

166.69

Å³

Cell a

4.4920

Cell b

4.4920

Cell c

8.2611

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
10.71	8.2611	10.3	(0,0,1)
21.51	4.1305	26.6	(0,0,2)
22.53	3.9463	13.7	(1,0,1)
28.09	3.1763	100.0	(1,1,0)
29.38	3.0405	65.9	(1,0,2)
30.14	2.9647	39.5	(1,1,1)
32.52	2.7537	9.4	(0,0,3)
35.66	2.5179	76.8	(1,1,2)
38.34	2.3477	70.4	(1,0,3)
40.15	2.2460	66.2	(2,0,0)
41.67	2.1673	2.0	(2,0,1)
43.50	2.0806	2.8	(1,1,3)
46.00	1.9732	15.4	(2,0,2)
46.52	1.9520	4.1	(2,1,1)
48.52	1.8764	3.8	(1,0,4)
50.52	1.8065	28.8	(2,1,2)
52.58	1.7405	9.0	(2,0,3)
55.63	1.6522	2.0	(0,0,5)
56.72	1.6229	44.9	(2,1,3)
58.08	1.5882	21.9	(2,2,0)
59.62	1.5507	28.5	(1,0,5)
60.94	1.5202	1.1	(2,0,4)
62.67	1.4824	6.3	(2,2,2)
63.46	1.4658	1.2	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.95595

eV/atom

Energy/atom

-5.59888

eV/atom

Energy above Hull

0.1716

eV/atom

Uncorrected Energy

-5.3942

eV/atom

Volume/atom

27.78

Å³

c/a Ratio

1.8391

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8330

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.235

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadmvog aaadspog aaaeujsm aaafawbx aaafbvvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018667

Reference Citation

The crystal structure and related material properties of CeTeCl were obtained from the Materials Project database (MP-ID: mp-1018667, 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_CeTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49195500
_cell_length_b   4.49195500
_cell_length_c   8.26107100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTeCl
_chemical_formula_sum   'Ce2 Te2 Cl2'
_cell_volume   166.68907958
_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
  Ce  Ce0  1  0.00000000  0.50000000  0.75852400  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.24147600  1.0
  Te  Te2  1  0.00000000  0.50000000  0.36316900  1.0
  Te  Te3  1  0.50000000  0.00000000  0.63683100  1.0
  Cl  Cl4  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl5  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link