CeCuSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672238 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeCuSb2

MP-ID

mp-672238

Elements

Sites

Density

7.6536

g/cm³

Volume

194.04

Å³

Cell a

4.3824

Cell b

4.3824

Cell c

10.1035

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

Yes

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
8.75	10.1035	1.8	(0,0,1)
22.11	4.0205	3.9	(1,0,1)
26.47	3.3678	10.0	(0,0,3)
26.93	3.3104	18.2	(1,0,2)
28.81	3.0988	2.8	(1,1,0)
30.17	2.9626	15.7	(1,1,1)
33.56	2.6704	24.9	(1,0,3)
33.94	2.6415	100.0	(1,1,2)
35.54	2.5259	8.7	(0,0,4)
39.52	2.2804	2.0	(1,1,3)
41.20	2.1912	44.4	(2,0,0)
41.25	2.1884	1.9	(1,0,4)
46.38	1.9579	7.0	(1,1,4)
47.24	1.9240	1.1	(2,1,1)
49.64	1.8367	7.1	(2,0,3)
49.68	1.8350	17.1	(1,0,5)
49.91	1.8272	6.6	(2,1,2)
54.14	1.6939	12.7	(2,1,3)
55.52	1.6552	9.4	(2,0,4)
59.68	1.5494	14.5	(2,2,0)
59.72	1.5484	1.3	(2,1,4)
62.80	1.4796	6.7	(1,1,6)
66.42	1.4076	3.0	(2,2,3)
66.46	1.4069	14.2	(2,1,5)

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Energy Properties

Formation Energy/atom

-0.74921

eV/atom

Energy/atom

-5.32275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0515

eV/atom

Volume/atom

24.26

Å³

c/a Ratio

2.3055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7888

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.902%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3859

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.684

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaadnena aaadsbyp aaaemttb aaaeuhsr aaafcrry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672238

Reference Citation

The crystal structure and related material properties of CeCuSb2 were obtained from the Materials Project database (MP-ID: mp-672238, 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…

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Raw CIF Data

# generated using pymatgen
data_CeCuSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38240124
_cell_length_b   4.38240124
_cell_length_c   10.10351799
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuSb2
_chemical_formula_sum   'Ce2 Cu2 Sb4'
_cell_volume   194.04251489
_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  0.25000000  0.25000000  0.24963152  1.0
  Ce  Ce1  1  0.75000000  0.75000000  0.75036848  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.00000000  1.0
  Sb  Sb4  1  0.25000000  0.25000000  0.85137474  1.0
  Sb  Sb5  1  0.75000000  0.75000000  0.14862526  1.0
  Sb  Sb6  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb7  1  0.25000000  0.75000000  0.50000000  1.0

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