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NaBiS2

Elasticity Data ELA

MP-ID: mp-675531 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula
NaBiS2
MP-ID
mp-675531
Elements
3
Sites
8
Density
5.0128
g/cm³
Volume
196.17
ų
Cell a
7.1747
Å
Cell b
7.1662
Å
Cell c
5.7673
Å
α Angle
66.36
°
β Angle
66.21
°
γ Angle
47.43
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.11 5.1812 100.0 (1,0,0)
26.54 3.3585 28.8 (2,1,1)
26.61 3.3502 27.3 (1,0,-1)
27.45 3.2487 27.7 (1,1,-1)
30.31 2.9489 33.0 (2,2,0)
31.01 2.8836 61.5 (1,1,2)
35.58 2.5232 16.8 (2,1,2)
35.68 2.5162 16.6 (0,2,1)
41.35 2.1835 13.4 (3,2,0)
41.84 2.1588 9.5 (3,2,2)
41.93 2.1544 9.2 (2,0,-1)
43.91 2.0617 46.1 (1,1,-2)
44.34 2.0428 10.7 (2,0,2)
44.52 2.0353 11.3 (0,2,2)
47.95 1.8974 8.1 (1,1,3)
51.59 1.7715 5.5 (4,3,1)
51.63 1.7703 5.3 (3,2,-1)
52.46 1.7441 11.3 (3,0,1)
52.54 1.7419 6.5 (4,2,1)
52.58 1.7406 10.2 (0,3,1)
52.61 1.7396 6.6 (2,1,-2)
53.02 1.7271 5.4 (3,0,0)
54.66 1.6792 11.4 (4,2,2)
54.80 1.6751 12.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.84749
eV/atom
Energy/atom
-20.38113
eV/atom
Energy above Hull
0.0240
eV/atom
Uncorrected Energy
-4.0896
eV/atom
Volume/atom
24.52
ų
c/a Ratio
0.8038

Electronic Properties

Metallic
Non-metal
Band Gap
1.232
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
27.308
GPa
GVRH
21.644
GPa
Young's Modulus E
51.362
GPa
Poisson Ratio ν
0.187
Pugh Ratio K/G
1.262
Vickers Hardness Est.
6.206
GPa
Ductility
Ductile
Anisotropy
0.137
Lame λ
12.879
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 AU
0.1370
Homogeneous Poisson ν
0.1870
Debye Temperature
234.7
K
Sound Velocity
2,290.7
m/s
Homogeneity
0.1870

Related Tasks

Related computation task IDs (6)
aaacllvt aaadoijg aaadvrin aaaeaakd aaaepipz aaafbfep

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675531
Reference Citation

The crystal structure and related material properties of NaBiS2 were obtained from the Materials Project database (MP-ID: mp-675531, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_NaBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17472333
_cell_length_b   7.16621106
_cell_length_c   5.76731475
_cell_angle_alpha   66.36432333
_cell_angle_beta   66.20947155
_cell_angle_gamma   47.42620512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBiS2
_chemical_formula_sum   'Na2 Bi2 S4'
_cell_volume   196.17255657
_cell_formula_units_Z   2
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
  Na  Na0  1  0.00021600  0.99978400  0.00021600  1.0
  Na  Na1  1  0.25021600  0.24978400  0.25021600  1.0
  Bi  Bi2  1  0.73418000  0.76582000  0.73418000  1.0
  Bi  Bi3  1  0.48418000  0.51582000  0.48418000  1.0
  S  S4  1  0.01166800  0.96937000  0.51100700  1.0
  S  S5  1  0.51100700  0.50795500  0.01166800  1.0
  S  S6  1  0.74204500  0.73899300  0.28063000  1.0
  S  S7  1  0.28063000  0.23833200  0.74204500  1.0
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