Ni9S8

Traditional Materials TRA

MP-ID: mp-976920 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Ni9S8

MP-ID

mp-976920

Elements

Sites

Density

5.4893

g/cm³

Volume

474.78

Å³

Cell a

7.2011

Cell b

7.2011

Cell c

9.3139

α Angle

90.00

β Angle

90.00

γ Angle

79.43

Space Group

C222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.50	7.0789	10.1	(1,0,0)
15.72	5.6359	28.3	(1,0,1)
16.00	5.5392	3.0	(1,1,0)
18.64	4.7609	2.7	(1,1,1)
19.06	4.6570	8.1	(0,0,2)
19.29	4.6014	6.4	(1,-1,0)
21.54	4.1254	26.5	(1,-1,1)
22.86	3.8906	17.6	(1,0,2)
24.98	3.5646	6.6	(1,1,2)
25.16	3.5395	7.6	(2,0,0)
26.00	3.4272	1.8	(2,1,0)
27.25	3.2731	8.0	(1,-1,2)
27.74	3.2164	87.9	(2,1,1)
30.23	2.9563	7.7	(2,-1,0)
31.46	2.8432	84.4	(1,0,3)
31.75	2.8179	64.3	(2,0,2)
31.76	2.8178	85.3	(2,-1,1)
32.44	2.7603	30.2	(2,1,2)
33.08	2.7083	27.2	(1,1,3)
33.76	2.6547	3.1	(2,2,1)
34.86	2.5736	26.0	(1,-1,3)
35.98	2.4959	9.4	(2,-1,2)
37.79	2.3804	3.3	(2,2,2)
37.92	2.3729	2.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.61098

eV/atom

Energy/atom

-5.61806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5660

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.2934

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.529

Element Family

N/A

Solute Fraction

0.471

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.720

Family

Ni-based Alloy

Matrix Element

Ni · 0.529

Related Tasks

Related computation task IDs (2)

aaadroft aaaekwvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976920

Reference Citation

The crystal structure and related material properties of Ni9S8 were obtained from the Materials Project database (MP-ID: mp-976920, 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…

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Raw CIF Data

# generated using pymatgen
data_Ni9S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20107620
_cell_length_b   7.20107620
_cell_length_c   9.31389900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.43211976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni9S8
_chemical_formula_sum   'Ni18 S16'
_cell_volume   474.78477469
_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
  Ni  Ni0  1  0.71375141  0.46154005  0.37325785  1.0
  Ni  Ni1  1  0.28624859  0.53845995  0.37325785  1.0
  Ni  Ni2  1  0.53845995  0.28624859  0.62674215  1.0
  Ni  Ni3  1  0.46154005  0.71375141  0.62674215  1.0
  Ni  Ni4  1  0.50000100  0.50000100  0.00000000  1.0
  Ni  Ni5  1  -0.00000000  -0.00000000  0.21439831  1.0
  Ni  Ni6  1  -0.00000000  -0.00000000  0.78560169  1.0
  Ni  Ni7  1  0.22207887  0.77792313  0.00000000  1.0
  Ni  Ni8  1  0.77792313  0.22207887  0.00000000  1.0
  Ni  Ni9  1  -0.00000000  -0.00000000  0.50000100  1.0
  Ni  Ni10  1  0.05680171  0.30909105  0.12166744  1.0
  Ni  Ni11  1  0.94319729  0.69090895  0.12166744  1.0
  Ni  Ni12  1  0.69090895  0.94319729  0.87833256  1.0
  Ni  Ni13  1  0.30909105  0.05680171  0.87833256  1.0
  Ni  Ni14  1  0.50000000  0.00000100  0.26957728  1.0
  Ni  Ni15  1  0.00000100  0.50000000  0.73042372  1.0
  Ni  Ni16  1  0.23650909  0.23650909  0.50000100  1.0
  Ni  Ni17  1  0.76349091  0.76349091  0.50000100  1.0
  S  S18  1  0.73000107  0.96714834  0.11941889  1.0
  S  S19  1  0.26999893  0.03285166  0.11941889  1.0
  S  S20  1  0.03285166  0.26999893  0.88058211  1.0
  S  S21  1  0.96714834  0.73000107  0.88058211  1.0
  S  S22  1  0.98298426  0.24761292  0.36045016  1.0
  S  S23  1  0.01701674  0.75238708  0.36045016  1.0
  S  S24  1  0.75238708  0.01701674  0.63954884  1.0
  S  S25  1  0.24761292  0.98298426  0.63954884  1.0
  S  S26  1  0.74874783  0.48415357  0.13424173  1.0
  S  S27  1  0.25125217  0.51584543  0.13424173  1.0
  S  S28  1  0.51584543  0.25125217  0.86575827  1.0
  S  S29  1  0.48415357  0.74874783  0.86575827  1.0
  S  S30  1  0.49838185  0.25929443  0.38630911  1.0
  S  S31  1  0.50161715  0.74070457  0.38630911  1.0
  S  S32  1  0.74070457  0.50161715  0.61369089  1.0
  S  S33  1  0.25929443  0.49838185  0.61369089  1.0

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