CsTbS2

Elasticity Data ELA

MP-ID: mp-9085 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CsTbS2

MP-ID

mp-9085

Elements

Sites

Density

5.0333

g/cm³

Volume

117.44

Å³

Cell a

8.4246

Cell b

8.4246

Cell c

8.4246

α Angle

28.13

β Angle

28.13

γ Angle

28.13

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
10.94	8.0860	13.2	(1,1,1)
21.98	4.0430	49.2	(2,2,2)
26.18	3.4040	27.0	(1,1,0)
26.18	3.4040	54.0	(1,0,1)
29.17	3.0614	50.0	(1,1,2)
29.17	3.0614	100.0	(2,1,1)
36.24	2.4786	3.3	(3,2,2)
36.24	2.4786	1.6	(2,3,2)
39.08	2.3047	37.7	(3,3,2)
39.08	2.3047	18.9	(3,2,3)
44.23	2.0476	16.5	(1,0,-1)
44.23	2.0476	16.5	(0,1,-1)
44.23	2.0476	16.5	(1,-1,0)
44.84	2.0215	10.0	(4,4,4)
45.29	2.0022	19.3	(4,3,3)
45.29	2.0022	9.7	(3,4,3)
48.62	1.8728	1.7	(4,4,3)
49.93	1.8267	11.4	(3,2,1)
49.93	1.8267	11.4	(2,3,1)
49.93	1.8267	11.4	(3,1,2)
52.13	1.7546	4.3	(0,0,2)
52.13	1.7546	4.3	(2,0,0)
52.13	1.7546	4.3	(0,2,0)
53.87	1.7020	8.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.12120

eV/atom

Energy/atom

-20.22194

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-20.2219

eV/atom

Volume/atom

29.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.139

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

41.027

GPa

G_VRH

25.399

GPa

Young's Modulus E

63.163

GPa

Poisson Ratio ν

0.243

Pugh Ratio K/G

1.615

Vickers Hardness Est.

4.572

GPa

Ductility

Ductile

Anisotropy

0.611

Lame λ

24.094

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6110

Homogeneous Poisson ν

0.2430

Debye Temperature

425.7

Sound Velocity

2,492.0

m/s

Homogeneity

0.2430

Related Tasks

Related computation task IDs (5)

aaabntwi aaaemsvh aaaeuoam aaaeyiqo aaafiegy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9085

Reference Citation

The crystal structure and related material properties of CsTbS2 were obtained from the Materials Project database (MP-ID: mp-9085, 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_CsTbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42460703
_cell_length_b   8.42460682
_cell_length_c   8.42460713
_cell_angle_alpha   28.13279432
_cell_angle_beta   28.13280223
_cell_angle_gamma   28.13278890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTbS2
_chemical_formula_sum   'Cs1 Tb1 S2'
_cell_volume   117.43649062
_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  -0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.77263888  0.77263888  0.77263888  1.0
  S  S3  1  0.22736112  0.22736112  0.22736112  1.0

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