CeCoSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079392 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeCoSb2

MP-ID

mp-1079392

Elements

Sites

Density

7.8272

g/cm³

Volume

187.78

Å³

Cell a

4.3995

Cell b

4.3995

Cell c

9.7016

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
9.12	9.7016	6.1	(0,0,1)
18.29	4.8508	1.2	(0,0,2)
22.19	4.0068	6.2	(1,0,1)
27.37	3.2588	15.0	(1,0,2)
27.58	3.2339	14.6	(0,0,3)
28.70	3.1109	4.1	(1,1,0)
30.17	2.9624	28.3	(1,1,1)
34.24	2.6187	100.0	(1,1,2)
34.42	2.6057	36.5	(1,0,3)
37.07	2.4254	6.9	(0,0,4)
40.22	2.2420	3.3	(1,1,3)
41.03	2.1998	52.9	(2,0,0)
47.13	1.9283	1.7	(2,1,1)
47.54	1.9128	9.9	(1,1,4)
50.03	1.8233	5.6	(2,1,2)
50.16	1.8189	11.3	(2,0,3)
51.47	1.7753	15.1	(1,0,5)
54.60	1.6809	19.3	(2,1,3)
56.48	1.6294	8.0	(2,0,4)
59.42	1.5555	17.3	(2,2,0)
61.06	1.5177	5.4	(1,0,6)
65.00	1.4347	9.2	(1,1,6)
66.62	1.4038	1.2	(3,0,2)
66.73	1.4017	4.8	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.73161

eV/atom

Energy/atom

-6.06370

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5714

eV/atom

Volume/atom

23.47

Å³

c/a Ratio

2.2052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0617

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005650

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

0.5336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3845

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.806

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)

aaadmuzd aaadrflb aaaemuhj aaaeuqpe aaafwxry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079392

Reference Citation

The crystal structure and related material properties of CeCoSb2 were obtained from the Materials Project database (MP-ID: mp-1079392, 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_CeCoSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39951369
_cell_length_b   4.39951369
_cell_length_c   9.70163944
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCoSb2
_chemical_formula_sum   'Ce2 Co2 Sb4'
_cell_volume   187.78222342
_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  0.75000000  0.75000000  0.73639904  1.0
  Ce  Ce1  1  0.25000000  0.25000000  0.26360096  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co3  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb4  1  0.25000000  0.75000000  -0.00000000  1.0
  Sb  Sb5  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb6  1  0.75000000  0.75000000  0.36559646  1.0
  Sb  Sb7  1  0.25000000  0.25000000  0.63440354  1.0

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