Cs

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-639727 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-639727

Elements

Sites

Density

1.7765

g/cm³

Volume

496.91

Å³

Cell a

5.5659

Cell b

5.5659

Cell c

18.5216

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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 24)

2θ	d (Å)	I	hkl
18.41	4.8202	2.5	(0,1,-1,0)
18.41	4.8202	4.9	(1,0,-1,0)
19.02	4.6648	41.0	(1,0,-1,1)
19.17	4.6304	35.8	(0,0,0,4)
20.77	4.2757	100.0	(1,0,-1,2)
23.41	3.7994	25.0	(1,0,-1,3)
26.70	3.3393	6.0	(1,0,-1,4)
30.43	2.9372	12.8	(1,0,-1,5)
32.16	2.7830	9.8	(1,-2,1,0)
32.16	2.7830	19.6	(2,-1,-1,0)
34.50	2.5996	27.3	(1,0,-1,6)
37.64	2.3900	2.4	(0,2,-2,1)
37.64	2.3900	4.8	(2,0,-2,1)
37.71	2.3853	25.2	(1,1,-2,4)
37.71	2.3853	12.6	(2,-1,-1,4)
38.60	2.3324	6.6	(0,2,-2,2)
38.60	2.3324	13.3	(2,0,-2,2)
38.83	2.3195	6.5	(1,0,-1,7)
38.90	2.3152	5.8	(0,0,0,8)
40.17	2.2451	2.0	(0,2,-2,3)
40.17	2.2451	4.0	(2,0,-2,3)
42.27	2.1379	1.1	(2,0,-2,4)
43.36	2.0870	1.6	(1,0,-1,8)
44.87	2.0202	1.4	(0,2,-2,5)

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Energy Properties

Formation Energy/atom

0.01985

eV/atom

Energy/atom

-25.08861

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-25.0886

eV/atom

Volume/atom

124.23

Å³

c/a Ratio

3.3277

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

1.972

GPa

G_VRH

0.829

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.379

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.383

Lame λ

1.419

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.560

Family

Pure Metal

Matrix Element

Cs · 1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3830

Homogeneous Poisson ν

0.3160

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaadnbug aaadsppi aaaehaif aaaenrsk aaafxdci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639727

Reference Citation

The crystal structure and related material properties of Cs were obtained from the Materials Project database (MP-ID: mp-639727, 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_Cs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56590765
_cell_length_b   5.56590949
_cell_length_c   18.52157517
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs
_chemical_formula_sum   Cs4
_cell_volume   496.91339760
_cell_formula_units_Z   4
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  0.00000000  0.00000000  -0.00000000  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.25000000  1.0
  Cs  Cs2  1  0.00000000  0.00000000  0.50000000  1.0
  Cs  Cs3  1  0.66666700  0.33333300  0.75000000  1.0

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