CeTh3(ZnOs)4

High-Entropy Materials HEA

MP-ID: mp-3293081 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CeTh3(ZnOs)4

MP-ID

mp-3293081

Elements

Sites

Density

12.9659

g/cm³

Volume

238.05

Å³

Cell a

3.9986

Cell b

7.0590

Cell c

8.4345

α Angle

90.73

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.49	8.4338	2.5	(0,0,1)
12.54	7.0585	1.7	(0,1,0)
16.27	5.4471	3.1	(0,1,-1)
16.48	5.3793	5.1	(0,1,1)
21.07	4.2169	22.2	(0,0,2)
24.45	3.6405	14.5	(0,1,-2)
24.64	3.6131	1.5	(1,0,1)
24.73	3.5999	23.5	(0,1,2)
25.60	3.4791	1.5	(1,1,0)
27.27	3.2705	2.3	(0,2,-1)
27.52	3.2410	4.8	(0,2,1)
27.67	3.2233	25.8	(1,1,-1)
27.80	3.2091	10.3	(1,1,1)
32.89	2.7236	10.0	(0,2,-2)
33.28	2.6920	33.7	(1,1,-2)
33.31	2.6896	6.2	(0,2,2)
33.49	2.6754	37.3	(1,1,2)
33.88	2.6460	32.9	(1,2,0)
34.18	2.6233	24.1	(0,1,-3)
34.49	2.6004	25.2	(0,1,3)
35.46	2.5316	100.0	(1,2,-1)
35.66	2.5178	96.3	(1,2,1)
39.17	2.2998	49.0	(1,0,3)
39.64	2.2738	3.4	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.32161

eV/atom

Energy/atom

-41.89243

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.8924

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

2.1094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

3.6294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.710%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3901

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293081

Reference Citation

The crystal structure and related material properties of CeTh3(ZnOs)4 were obtained from the Materials Project database (MP-ID: mp-3293081, 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_CeTh3(ZnOs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99858025
_cell_length_b   7.05903098
_cell_length_c   8.43448747
_cell_angle_alpha   90.72961010
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh3(ZnOs)4
_chemical_formula_sum   'Ce1 Th3 Zn4 Os4'
_cell_volume   238.05340016
_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
  Ce  Ce0  1  0.25000000  0.53475006  0.18999021  1.0
  Th  Th1  1  0.75000000  0.46321718  0.81594294  1.0
  Th  Th2  1  0.25000000  0.03640088  0.31023783  1.0
  Th  Th3  1  0.75000000  0.96115918  0.68557883  1.0
  Zn  Zn4  1  0.25000000  0.62902894  0.55553973  1.0
  Zn  Zn5  1  0.25000000  0.13412867  0.94401441  1.0
  Zn  Zn6  1  0.75000000  0.37141251  0.44367026  1.0
  Zn  Zn7  1  0.75000000  0.86462215  0.05741794  1.0
  Os  Os8  1  0.25000000  0.75114156  0.86841890  1.0
  Os  Os9  1  0.25000000  0.24799807  0.63091073  1.0
  Os  Os10  1  0.75000000  0.74794125  0.36338346  1.0
  Os  Os11  1  0.75000000  0.25819856  0.13489375  1.0

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