CeSe2

Traditional Materials TRA

MP-ID: mp-1011376 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CeSe2

MP-ID

mp-1011376

Elements

Sites

Density

6.9213

g/cm³

Volume

71.50

Å³

Cell a

4.8036

Cell b

4.8036

Cell c

3.5782

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 18)

2θ	d (Å)	I	hkl
21.36	4.1600	10.8	(1,0,-1,0)
33.02	2.7128	100.0	(1,0,-1,1)
37.44	2.4018	65.9	(2,-1,-1,0)
43.51	2.0800	1.7	(2,0,-2,0)
50.77	1.7983	29.4	(2,0,-2,1)
51.05	1.7891	8.9	(0,0,0,2)
55.95	1.6436	1.7	(1,0,-1,2)
58.72	1.5723	1.5	(3,-1,-2,0)
64.76	1.4395	28.1	(3,-1,-2,1)
65.00	1.4348	25.7	(2,-1,-1,2)
67.55	1.3867	7.6	(3,0,-3,0)
67.55	1.3867	3.8	(3,-3,0,0)
79.88	1.2009	7.2	(4,-2,-2,0)
81.50	1.1811	1.1	(3,-1,-2,2)
84.50	1.1465	6.8	(1,0,-1,3)
89.18	1.0981	12.2	(4,-1,-3,1)
89.40	1.0960	7.5	(3,0,-3,2)
89.40	1.0960	3.8	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.34997

eV/atom

Energy/atom

-5.65956

eV/atom

Energy above Hull

0.5892

eV/atom

Uncorrected Energy

-5.3449

eV/atom

Volume/atom

23.83

Å³

c/a Ratio

0.7449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0225

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000310

μB/Å³

Elastic Properties

K_VRH

-252.716

GPa

G_VRH

7.114

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-35.524

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.084

Lame λ

-257.459

GPa

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

0.503

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadfypw aaadnpqb aaadwobn aaaetscv aaafsief

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1011376

Reference Citation

The crystal structure and related material properties of CeSe2 were obtained from the Materials Project database (MP-ID: mp-1011376, 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_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80358779
_cell_length_b   4.80358779
_cell_length_c   3.57821600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSe2
_chemical_formula_sum   'Ce1 Se2'
_cell_volume   71.50372429
_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  0.00000000  0.00000000  1.0
  Se  Se1  1  0.66666700  0.33333300  0.50000000  1.0
  Se  Se2  1  0.33333300  0.66666700  0.50000000  1.0

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