CeS2

Traditional Materials TRA

MP-ID: mp-1018663 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeS2

MP-ID

mp-1018663

Elements

Sites

Density

5.3108

g/cm³

Volume

127.72

Å³

Cell a

4.1344

Cell b

4.1344

Cell c

7.4723

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

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
23.82	3.7362	24.7	(0,0,2)
24.61	3.6176	100.0	(1,0,1)
30.58	2.9234	43.6	(1,1,0)
32.30	2.7720	2.5	(1,0,2)
32.90	2.7225	13.1	(1,1,1)
36.06	2.4908	3.7	(0,0,3)
39.13	2.3024	70.7	(1,1,2)
42.37	2.1335	45.5	(1,0,3)
43.79	2.0672	34.4	(2,0,0)
48.75	1.8681	5.9	(0,0,4)
50.45	1.8088	13.8	(2,0,2)
50.88	1.7948	29.2	(2,1,1)
57.98	1.5907	3.3	(2,0,3)
58.65	1.5741	4.3	(1,1,4)
62.57	1.4846	28.2	(2,1,3)
63.66	1.4617	10.9	(2,2,0)
66.53	1.4055	13.0	(1,0,5)
67.59	1.3860	8.9	(2,0,4)
68.99	1.3612	5.4	(2,2,2)
69.34	1.3553	5.8	(3,0,1)
72.27	1.3074	7.3	(3,1,0)
73.54	1.2878	2.1	(3,1,1)
75.40	1.2607	1.5	(2,2,3)
77.32	1.2340	18.7	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.94591

eV/atom

Energy/atom

-17.58214

eV/atom

Energy above Hull

0.1035

eV/atom

Uncorrected Energy

-17.5821

eV/atom

Volume/atom

21.29

Å³

c/a Ratio

1.8074

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (5)

aaadmvnl aaadsrrc aaaelccu aaaeuwjm aaafwwid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018663

Reference Citation

The crystal structure and related material properties of CeS2 were obtained from the Materials Project database (MP-ID: mp-1018663, 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_CeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13435693
_cell_length_b   4.13435693
_cell_length_c   7.47229371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeS2
_chemical_formula_sum   'Ce2 S4'
_cell_volume   127.72322314
_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  0.74546842  1.0
  Ce  Ce1  1  0.25000000  0.25000000  0.25453158  1.0
  S  S2  1  0.75000000  0.75000000  0.36581336  1.0
  S  S3  1  0.25000000  0.25000000  0.63418664  1.0
  S  S4  1  0.75000000  0.25000000  0.00000000  1.0
  S  S5  1  0.25000000  0.75000000  -0.00000000  1.0

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