CeSe2

Traditional Materials TRA

MP-ID: mp-1018665 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeSe2

MP-ID

mp-1018665

Elements

Sites

Density

6.5849

g/cm³

Volume

150.31

Å³

Cell a

4.2083

Cell b

4.2083

Cell c

8.4878

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
20.93	4.2439	8.5	(0,0,2)
23.60	3.7703	38.5	(1,0,1)
29.90	2.9882	5.5	(1,0,2)
30.03	2.9757	33.9	(1,1,0)
31.62	2.8293	32.1	(0,0,3)
31.87	2.8081	70.0	(1,1,1)
36.89	2.4364	100.0	(1,1,2)
38.34	2.3480	52.7	(1,0,3)
42.61	2.1219	4.7	(0,0,4)
42.99	2.1041	58.1	(2,0,0)
44.17	2.0504	2.5	(1,1,3)
48.02	1.8947	3.1	(1,0,4)
48.28	1.8851	3.9	(2,0,2)
49.62	1.8374	10.7	(2,1,1)
53.00	1.7277	1.1	(1,1,4)
53.24	1.7204	2.0	(2,1,2)
54.34	1.6884	27.1	(2,0,3)
58.64	1.5743	15.8	(1,0,5)
58.94	1.5670	29.8	(2,1,3)
62.13	1.4941	6.2	(2,0,4)
62.42	1.4879	19.0	(2,2,0)
63.05	1.4745	7.7	(1,1,5)
66.40	1.4080	2.3	(2,1,4)
66.61	1.4041	1.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.91628

eV/atom

Energy/atom

-6.22587

eV/atom

Energy above Hull

0.0229

eV/atom

Uncorrected Energy

-21.7173

eV/atom

Volume/atom

25.05

Å³

c/a Ratio

2.0169

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8663

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 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

0.687

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmmch aaadszhz aaaelhhy aaaeuqnr aaafxhdf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018665

Reference Citation

The crystal structure and related material properties of CeSe2 were obtained from the Materials Project database (MP-ID: mp-1018665, 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_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20826119
_cell_length_b   4.20826119
_cell_length_c   8.48775025
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSe2
_chemical_formula_sum   'Ce2 Se4'
_cell_volume   150.31349258
_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  -0.00000000  0.50000000  0.72674580  1.0
  Ce  Ce1  1  0.50000000  -0.00000000  0.27325420  1.0
  Se  Se2  1  0.00000000  0.50000000  0.36496057  1.0
  Se  Se3  1  0.50000000  -0.00000000  0.63503943  1.0
  Se  Se4  1  -0.00000000  -0.00000000  0.00000000  1.0
  Se  Se5  1  0.50000000  0.50000000  0.00000000  1.0

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