Basic Information
Formula
Si2NiSe4
MP-ID
mp-1025341
Elements
3
Sites
7
Density
5.1381
g/cm³
Volume
139.20
ų
Cell a
6.8872
Å
Cell b
6.8872
Å
Cell c
6.4505
Å
α Angle
69.27
°
β Angle
69.27
°
γ Angle
29.26
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 14.76 | 6.0036 | 16.5 | (0,0,1) |
| 16.37 | 5.4156 | 36.9 | (1,1,1) |
| 24.11 | 3.6914 | 10.8 | (1,1,-1) |
| 26.61 | 3.3500 | 8.8 | (1,0,0) |
| 27.11 | 3.2890 | 5.3 | (2,2,1) |
| 27.88 | 3.1996 | 2.5 | (1,1,2) |
| 28.79 | 3.1011 | 41.0 | (2,2,0) |
| 29.22 | 3.0567 | 10.8 | (1,0,1) |
| 29.76 | 3.0018 | 100.0 | (0,0,2) |
| 31.85 | 2.8097 | 93.9 | (1,0,-1) |
| 33.08 | 2.7078 | 64.7 | (2,2,2) |
| 33.45 | 2.6786 | 95.9 | (2,1,1) |
| 33.67 | 2.6622 | 6.0 | (2,1,0) |
| 37.77 | 2.3819 | 17.9 | (1,1,-2) |
| 39.61 | 2.2754 | 2.5 | (2,1,2) |
| 40.16 | 2.2456 | 86.3 | (2,1,-1) |
| 42.07 | 2.1479 | 3.1 | (1,1,3) |
| 42.37 | 2.1333 | 7.5 | (1,0,-2) |
| 42.77 | 2.1142 | 69.4 | (3,2,1) |
| 43.11 | 2.0985 | 14.1 | (3,3,2) |
| 43.97 | 2.0593 | 1.2 | (2,2,3) |
| 44.87 | 2.0199 | 2.7 | (3,2,0) |
| 45.32 | 2.0012 | 3.6 | (0,0,3) |
| 46.09 | 1.9694 | 6.7 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.41711
eV/atom
Energy/atom
-4.79060
eV/atom
Energy above Hull
0.2964
eV/atom
Uncorrected Energy
-4.5209
eV/atom
Volume/atom
19.89
ų
c/a Ratio
0.9366
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.286
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.365
Family
Interstitial Alloy
Matrix Element
Se · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025341
Reference Citation
The crystal structure and related material properties of Si2NiSe4 were obtained from the Materials Project database (MP-ID: mp-1025341, 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_Si2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88716207
_cell_length_b 6.88716207
_cell_length_c 6.45054324
_cell_angle_alpha 69.27457639
_cell_angle_beta 69.27457639
_cell_angle_gamma 29.26190962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2NiSe4
_chemical_formula_sum 'Si2 Ni1 Se4'
_cell_volume 139.19582670
_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
Si Si0 1 0.73986600 0.73986600 0.27964300 1.0
Si Si1 1 0.26013400 0.26013400 0.72035700 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.87186800 0.87186800 0.47413900 1.0
Se Se4 1 0.12813200 0.12813200 0.52586100 1.0
Se Se5 1 0.62301700 0.62301700 0.01176700 1.0
Se Se6 1 0.37698300 0.37698300 0.98823300 1.0
