Basic Information
Formula
Ca(NiS2)2
MP-ID
mp-1045498
Elements
3
Sites
14
Density
3.6005
g/cm³
Volume
263.55
ų
Cell a
7.0388
Å
Cell b
7.0873
Å
Cell c
7.1649
Å
α Angle
89.13
°
β Angle
119.12
°
γ Angle
118.41
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.75 | 6.0064 | 80.6 | (0,0,1) |
| 14.81 | 5.9818 | 81.4 | (0,1,0) |
| 15.31 | 5.7861 | 19.6 | (1,0,-1) |
| 15.48 | 5.7235 | 16.2 | (1,-1,0) |
| 17.74 | 5.0001 | 13.5 | (0,1,-1) |
| 23.76 | 3.7442 | 3.2 | (0,1,1) |
| 25.32 | 3.5181 | 6.3 | (2,-1,-1) |
| 28.19 | 3.1655 | 1.7 | (1,0,1) |
| 29.11 | 3.0678 | 3.7 | (2,0,-1) |
| 29.26 | 3.0523 | 4.3 | (2,-1,0) |
| 29.28 | 3.0501 | 9.8 | (0,1,-2) |
| 29.38 | 3.0405 | 10.1 | (0,2,-1) |
| 29.59 | 3.0194 | 4.9 | (2,-1,-2) |
| 29.75 | 3.0032 | 5.2 | (0,0,2) |
| 29.80 | 2.9984 | 5.2 | (2,-2,-1) |
| 29.87 | 2.9909 | 5.0 | (0,2,0) |
| 30.91 | 2.8930 | 3.9 | (2,0,-2) |
| 31.26 | 2.8618 | 3.3 | (2,-2,0) |
| 34.56 | 2.5953 | 100.0 | (2,0,0) |
| 35.43 | 2.5335 | 93.2 | (2,-2,-2) |
| 35.92 | 2.5000 | 92.1 | (0,2,-2) |
| 38.75 | 2.3239 | 1.1 | (2,1,-2) |
| 39.01 | 2.3088 | 2.2 | (2,1,-1) |
| 39.07 | 2.3054 | 1.6 | (2,0,-3) |
Energy Properties
Formation Energy/atom
-0.90633
eV/atom
Energy/atom
-5.20854
eV/atom
Energy above Hull
0.2353
eV/atom
Uncorrected Energy
-4.9211
eV/atom
Volume/atom
18.82
ų
c/a Ratio
1.0179
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0037
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.405
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045498
Reference Citation
The crystal structure and related material properties of Ca(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-1045498, 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_Ca(NiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03876300
_cell_length_b 7.08724967
_cell_length_c 7.16485426
_cell_angle_alpha 89.12715110
_cell_angle_beta 119.11696814
_cell_angle_gamma 118.40919523
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiS2)2
_chemical_formula_sum 'Ca2 Ni4 S8'
_cell_volume 263.54754051
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.05803800 0.77860300 0.31942500 1.0
S S7 1 0.02370300 0.76219900 0.72664600 1.0
S S8 1 0.45451400 0.18215200 0.72579600 1.0
S S9 1 0.52619600 0.24406000 0.24398000 1.0
S S10 1 0.54548600 0.81784800 0.27420400 1.0
S S11 1 0.97629700 0.23780100 0.27335400 1.0
S S12 1 0.47380400 0.75594000 0.75602000 1.0
S S13 1 0.94196200 0.22139700 0.68057500 1.0
