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Si2NiSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025341 · Space group: C2/m (#12)

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
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
-

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.286

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.2302
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.605%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3200
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.531
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS

Traditional Material Features

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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