Ce4GeS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675328 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce4GeS3

MP-ID

mp-675328

Elements

Sites

Density

5.8738

g/cm³

Volume

206.17

Å³

Cell a

7.2376

Cell b

7.2376

Cell c

7.2376

α Angle

131.84

β Angle

131.84

γ Angle

70.48

Space Group

I4/mmm

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
14.99	5.9114	1.0	(1,1,-1)
16.78	5.2832	1.4	(0,1,0)
16.78	5.2832	1.4	(1,0,0)
26.13	3.4108	100.0	(1,1,0)
30.24	2.9557	65.1	(2,2,-2)
30.27	2.9529	65.0	(1,-1,-1)
30.27	2.9528	65.0	(1,-1,1)
43.31	2.0890	47.7	(1,3,-1)
43.31	2.0890	47.7	(3,1,-1)
43.33	2.0880	47.7	(0,0,2)
51.27	1.7820	16.7	(3,3,-2)
51.30	1.7808	16.7	(0,2,1)
51.30	1.7808	16.7	(2,0,1)
53.75	1.7054	50.1	(2,2,0)
62.89	1.4779	7.7	(4,4,-4)
62.95	1.4764	7.7	(2,-2,-2)
62.95	1.4764	7.7	(2,-2,2)
69.33	1.3555	6.8	(2,4,-1)
69.33	1.3555	6.8	(4,2,-1)
69.36	1.3549	6.8	(1,1,2)
71.37	1.3216	10.6	(3,5,-3)
71.37	1.3216	10.6	(5,3,-3)
71.42	1.3208	10.6	(0,4,0)
71.42	1.3208	10.6	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.91085

eV/atom

Energy/atom

-7.00873

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1918

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2830

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.020770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.500

Element Family

Lanthanide

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

0.0661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6815

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-101.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.500

Related Tasks

Related computation task IDs (5)

aaadokbt aaadurji aaaekvnv aaaepyvx aaafbfgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675328

Reference Citation

The crystal structure and related material properties of Ce4GeS3 were obtained from the Materials Project database (MP-ID: mp-675328, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce4GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23762757
_cell_length_b   7.23762757
_cell_length_c   7.23762757
_cell_angle_alpha   131.84319321
_cell_angle_beta   131.84338276
_cell_angle_gamma   70.47664936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4GeS3
_chemical_formula_sum   'Ce4 Ge1 S3'
_cell_volume   206.17327078
_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  0.00000000  0.50000000  0.50000000  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.50000000  1.0
  Ce  Ce2  1  0.25109772  0.25109772  -0.00000000  1.0
  Ce  Ce3  1  0.74890328  0.74890328  0.00000000  1.0
  Ge  Ge4  1  0.99999900  0.99999900  0.00000000  1.0
  S  S5  1  0.49999800  0.49999800  0.00000000  1.0
  S  S6  1  0.74998585  0.24998585  0.50000000  1.0
  S  S7  1  0.25001515  0.75001515  0.50000000  1.0

Get direct link