Ce3ZrBi2Sb3

High-Entropy Materials HEA

MP-ID: mp-3294224 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce3ZrBi2Sb3

MP-ID

mp-3294224

Elements

Sites

Density

8.2844

g/cm³

Volume

519.07

Å³

Cell a

9.6024

Cell b

9.6024

Cell c

6.5004

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.64	8.3159	3.9	(1,0,-1,0)
18.48	4.8012	8.9	(2,-1,-1,0)
23.03	3.8620	2.0	(2,-1,-1,1)
27.44	3.2502	3.0	(0,0,0,2)
28.40	3.1431	5.3	(3,-2,-1,0)
28.40	3.1431	5.3	(3,-1,-2,0)
29.51	3.0272	4.7	(1,0,-1,2)
31.62	2.8297	46.4	(3,-1,-2,1)
32.30	2.7720	75.8	(3,0,-3,0)
33.29	2.6915	100.0	(2,-1,-1,2)
35.04	2.5607	2.8	(2,0,-2,2)
37.46	2.4006	2.4	(4,-2,-2,0)
37.46	2.4006	1.2	(2,2,-4,0)
39.05	2.3064	1.7	(4,-1,-3,0)
40.04	2.2519	3.6	(4,-2,-2,1)
41.55	2.1737	4.7	(4,-3,-1,1)
41.55	2.1737	4.7	(4,-1,-3,1)
47.06	1.9310	30.9	(4,-2,-2,2)
49.81	1.8306	8.1	(5,-2,-3,1)
50.28	1.8147	9.4	(5,-1,-4,0)
51.21	1.7840	11.8	(3,-1,-2,3)
52.23	1.7513	1.5	(4,-4,0,2)
52.23	1.7513	3.0	(4,0,-4,2)
52.34	1.7479	1.1	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-1.06987

eV/atom

Energy/atom

-35.44711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.4471

eV/atom

Volume/atom

28.84

Å³

c/a Ratio

0.6770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3288

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012190

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.102%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4345

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.576

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294224

Reference Citation

The crystal structure and related material properties of Ce3ZrBi2Sb3 were obtained from the Materials Project database (MP-ID: mp-3294224, 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_Ce3ZrBi2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.60236295
_cell_length_b   9.60236307
_cell_length_c   6.50039819
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3ZrBi2Sb3
_chemical_formula_sum   'Ce6 Zr2 Bi4 Sb6'
_cell_volume   519.07106354
_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  0.62021119  1.00000000  0.25000000  1.0
  Ce  Ce1  1  0.37978881  0.00000000  0.75000000  1.0
  Ce  Ce2  1  1.00000000  0.62021119  0.25000000  1.0
  Ce  Ce3  1  0.00000000  0.37978881  0.75000000  1.0
  Ce  Ce4  1  0.37978881  0.37978881  0.25000000  1.0
  Ce  Ce5  1  0.62021119  0.62021119  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr7  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi8  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi9  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi10  1  0.66666700  0.33333300  0.50000000  1.0
  Bi  Bi11  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb12  1  0.25955113  1.00000000  0.25000000  1.0
  Sb  Sb13  1  0.74044887  0.00000000  0.75000000  1.0
  Sb  Sb14  1  1.00000000  0.25955113  0.25000000  1.0
  Sb  Sb15  1  0.00000000  0.74044887  0.75000000  1.0
  Sb  Sb16  1  0.74044887  0.74044887  0.25000000  1.0
  Sb  Sb17  1  0.25955113  0.25955113  0.75000000  1.0

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