Cr3CdTe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984629 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Cr3CdTe4

MP-ID

mp-984629

Elements

Sites

Density

5.0376

g/cm³

Volume

256.71

Å³

Cell a

6.3555

Cell b

6.3555

Cell c

6.3555

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
19.76	4.4940	3.0	(1,1,0)
24.26	3.6694	100.0	(1,1,1)
28.08	3.1778	7.1	(2,0,0)
31.48	2.8423	4.6	(2,1,0)
34.57	2.5946	3.3	(2,1,1)
40.13	2.2470	70.9	(2,2,0)
42.68	2.1185	1.7	(3,0,0)
47.44	1.9163	46.0	(3,1,1)
49.69	1.8347	1.9	(2,2,2)
53.98	1.6986	2.1	(3,2,1)
58.05	1.5889	11.2	(4,0,0)
60.02	1.5414	2.3	(4,1,0)
61.95	1.4980	2.0	(4,1,1)
63.84	1.4581	17.7	(3,3,1)
65.70	1.4211	2.4	(4,2,0)
67.54	1.3869	1.1	(4,2,1)
72.92	1.2973	21.5	(4,2,2)
74.67	1.2711	1.3	(4,3,0)
76.41	1.2464	1.9	(4,3,1)
78.14	1.2231	12.6	(3,3,3)
81.57	1.1802	2.0	(4,3,2)
86.66	1.1235	6.7	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.20675

eV/atom

Energy/atom

-5.51830

eV/atom

Energy above Hull

0.2469

eV/atom

Uncorrected Energy

-5.3073

eV/atom

Volume/atom

32.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

3.2689

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.629%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2164

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.346

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaadoigb aaadvfsv aaadwquf aaaepzmt aaafbfgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984629

Reference Citation

The crystal structure and related material properties of Cr3CdTe4 were obtained from the Materials Project database (MP-ID: mp-984629, 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_Cr3CdTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35550200
_cell_length_b   6.35550200
_cell_length_c   6.35550200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3CdTe4
_chemical_formula_sum   'Cr3 Cd1 Te4'
_cell_volume   256.71401503
_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
  Cr  Cr0  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd3  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te4  1  0.26205900  0.26205900  0.26205900  1.0
  Te  Te5  1  0.73794100  0.73794100  0.26205900  1.0
  Te  Te6  1  0.26205900  0.73794100  0.73794100  1.0
  Te  Te7  1  0.73794100  0.26205900  0.73794100  1.0

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