Cs2Se

Elasticity Data ELA

MP-ID: mp-1011695 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2Se

MP-ID

mp-1011695

Elements

Sites

Density

3.7975

g/cm³

Volume

150.76

Å³

Cell a

5.9779

Cell b

5.9779

Cell c

5.9701

α Angle

59.96

β Angle

59.96

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
18.18	4.8799	18.7	(1,0,0)
18.21	4.8714	6.8	(0,0,1)
21.03	4.2243	44.8	(1,1,0)
21.03	4.2243	22.4	(1,0,1)
29.89	2.9890	100.0	(2,1,1)
29.93	2.9851	66.4	(1,0,-1)
29.93	2.9851	33.2	(0,1,-1)
35.21	2.5488	2.3	(2,2,1)
35.21	2.5488	1.2	(2,0,1)
35.23	2.5476	5.1	(2,1,0)
35.23	2.5476	2.5	(2,1,2)
35.26	2.5452	2.1	(0,1,2)
35.26	2.5452	1.1	(1,0,2)
36.84	2.4399	10.5	(2,0,0)
36.84	2.4399	5.3	(0,2,0)
36.90	2.4357	5.2	(0,0,2)
42.81	2.1121	24.5	(2,2,0)
42.81	2.1121	12.2	(2,0,2)
46.84	1.9394	3.1	(3,2,2)
46.93	1.9362	1.2	(1,0,-2)
48.14	1.8901	9.7	(3,2,1)
48.14	1.8901	4.9	(3,1,2)
48.20	1.8882	7.3	(2,1,-1)
48.20	1.8882	7.3	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.19702

eV/atom

Energy/atom

-2.96765

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7745

eV/atom

Volume/atom

50.25

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Non-metal

Band Gap

1.795

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

K_VRH

11.808

GPa

G_VRH

5.710

GPa

Young's Modulus E

14.752

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.068

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.142

Lame λ

8.001

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1420

Homogeneous Poisson ν

0.2920

Homogeneity

0.2920

Related Tasks

Related computation task IDs (7)

aaadjtdu aaadolhy aaadwawe aaaegyzf aaaepame aaafbjaa aaagbnlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1011695

Reference Citation

The crystal structure and related material properties of Cs2Se were obtained from the Materials Project database (MP-ID: mp-1011695, 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_Cs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97789268
_cell_length_b   5.97789288
_cell_length_c   5.97011603
_cell_angle_alpha   59.95689410
_cell_angle_beta   59.95691334
_cell_angle_gamma   59.99999302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Se
_chemical_formula_sum   'Cs2 Se1'
_cell_volume   150.75814548
_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
  Cs  Cs0  1  0.25055078  0.25055078  0.24834965  1.0
  Cs  Cs1  1  0.74944922  0.74944922  0.75165035  1.0
  Se  Se2  1  -0.00000000  -0.00000000  -0.00000000  1.0

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