CeSe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1011375 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CeSe2

MP-ID

mp-1011375

Elements

Sites

Density

7.1216

g/cm³

Volume

69.49

Å³

Cell a

5.4440

Cell b

5.4440

Cell c

5.4440

α Angle

138.73

β Angle

138.73

γ Angle

59.79

Space Group

I4/mmm

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 19)

2θ	d (Å)	I	hkl
18.80	4.7196	10.9	(1,1,-1)
25.05	3.5547	7.3	(1,0,0)
33.01	2.7133	70.4	(0,0,1)
36.95	2.4331	100.0	(2,1,-1)
38.26	2.3523	7.3	(1,1,0)
47.38	1.9186	25.3	(1,-1,1)
51.41	1.7774	3.2	(2,0,0)
54.14	1.6939	5.7	(3,2,-2)
54.34	1.6884	1.9	(1,0,1)
58.69	1.5732	5.8	(3,3,-3)
61.56	1.5066	44.4	(2,1,0)
69.01	1.3610	14.3	(3,3,-2)
69.26	1.3567	8.0	(0,0,2)
72.49	1.3039	1.1	(1,1,1)
74.76	1.2698	4.3	(3,2,-1)
78.65	1.2165	9.9	(4,2,-2)
78.89	1.2134	11.2	(1,-1,2)
81.18	1.1849	10.1	(3,0,0)
81.99	1.1752	1.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.77254

eV/atom

Energy/atom

-6.08213

eV/atom

Energy above Hull

0.1666

eV/atom

Uncorrected Energy

-5.7675

eV/atom

Volume/atom

23.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

53.950

GPa

G_VRH

48.227

GPa

Young's Modulus E

111.467

GPa

Poisson Ratio ν

0.156

Pugh Ratio K/G

1.119

Vickers Hardness Est.

13.935

GPa

Ductility

Ductile

Anisotropy

0.139

Lame λ

21.799

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

0.592

Family

Binary Alloy

Matrix Element

Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1390

Homogeneous Poisson ν

0.1560

Debye Temperature

384.0

Sound Velocity

2,859.8

m/s

Homogeneity

0.1560

Related Tasks

Related computation task IDs (5)

aaadawdw aaadnrdp aaadwots aaaetrpa aaafsidu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1011375

Reference Citation

The crystal structure and related material properties of CeSe2 were obtained from the Materials Project database (MP-ID: mp-1011375, 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   5.44398079
_cell_length_b   5.44398079
_cell_length_c   5.44398079
_cell_angle_alpha   138.72817184
_cell_angle_beta   138.72817184
_cell_angle_gamma   59.78957990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSe2
_chemical_formula_sum   'Ce1 Se2'
_cell_volume   69.49305780
_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  0.50000000  0.50000000  0.00000000  1.0
  Se  Se1  1  0.84645500  0.84645500  0.00000000  1.0
  Se  Se2  1  0.15354500  0.15354500  0.00000000  1.0

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