BiS2

Elasticity Data ELA

MP-ID: mp-971673 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

BiS2

MP-ID

mp-971673

Elements

Sites

Density

6.0822

g/cm³

Volume

298.25

Å³

Cell a

4.0441

Cell b

8.1888

Cell c

9.5548

α Angle

81.73

β Angle

77.76

γ Angle

75.71

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
11.20	7.8983	2.0	(0,1,0)
14.00	6.3280	35.6	(0,1,1)
15.41	5.7503	24.0	(0,1,-1)
19.10	4.6469	29.3	(0,0,2)
21.23	4.1859	100.0	(0,1,2)
22.51	3.9492	45.2	(0,2,0)
23.09	3.8524	23.2	(1,1,1)
23.09	3.8520	23.0	(1,0,0)
23.13	3.8459	82.7	(0,1,-2)
23.31	3.8156	6.2	(1,0,1)
23.32	3.8146	6.1	(1,1,0)
23.61	3.7682	12.9	(0,2,1)
25.34	3.5144	24.5	(0,2,-1)
26.62	3.3484	25.7	(1,1,2)
26.63	3.3472	25.7	(1,0,-1)
27.21	3.2768	2.0	(1,0,2)
27.23	3.2752	2.0	(1,1,-1)
28.20	3.1640	7.2	(0,2,2)
28.51	3.1304	87.3	(1,-1,1)
28.52	3.1294	87.3	(1,2,0)
29.95	2.9837	7.8	(0,1,3)
30.62	2.9196	37.3	(1,2,2)
30.63	2.9191	37.5	(1,-1,-1)
31.11	2.8752	2.1	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.32705

eV/atom

Energy/atom

-25.18383

eV/atom

Energy above Hull

0.0185

eV/atom

Uncorrected Energy

-25.1838

eV/atom

Volume/atom

24.85

Å³

c/a Ratio

2.3627

Electronic Properties

Metallic

Non-metal

Band Gap

1.045

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

23.495

GPa

G_VRH

11.797

GPa

Young's Modulus E

30.317

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.992

Vickers Hardness Est.

0.784

GPa

Ductility

Brittle

Anisotropy

9.561

Lame λ

15.630

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.5610

Homogeneous Poisson ν

0.2850

Debye Temperature

158.4

Sound Velocity

1,552.7

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (6)

aaadjssb aaadngya aaaelemt aaaeufii aaaezhpq aaafwyoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971673

Reference Citation

The crystal structure and related material properties of BiS2 were obtained from the Materials Project database (MP-ID: mp-971673, 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_BiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04410761
_cell_length_b   8.18876271
_cell_length_c   9.55481374
_cell_angle_alpha   81.72548635
_cell_angle_beta   77.75559453
_cell_angle_gamma   75.71312037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiS2
_chemical_formula_sum   'Bi4 S8'
_cell_volume   298.25362566
_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
  Bi  Bi0  1  0.29973687  0.30165886  0.09883325  1.0
  Bi  Bi1  1  0.39096881  0.82345531  0.39378443  1.0
  Bi  Bi2  1  0.60899179  0.17654257  0.60628240  1.0
  Bi  Bi3  1  0.70032573  0.69833806  0.90110324  1.0
  S  S4  1  0.34176794  0.47144180  0.84449914  1.0
  S  S5  1  0.78876785  0.07254683  0.34981905  1.0
  S  S6  1  0.92187687  0.61704858  0.53835568  1.0
  S  S7  1  0.21120926  0.92742914  0.65023373  1.0
  S  S8  1  0.03501284  0.87809230  0.05065399  1.0
  S  S9  1  0.07805618  0.38295831  0.46173014  1.0
  S  S10  1  0.65826357  0.52855461  0.15545372  1.0
  S  S11  1  0.96502429  0.12192263  0.94926322  1.0

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