Si2NiSe4

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Si2NiSe4

MP-ID

mp-1025341

Elements

Sites

Density

5.1381

g/cm³

Volume

139.20

Å³

Cell a

6.8872

Cell b

6.8872

Cell c

6.4505

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

Stability

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
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

Å³

c/a Ratio

0.9366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.365

Family

Interstitial Alloy

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmmqw aaadswai aaaegarj aaaeutmv aaafofzc

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

Loading 3D structure…

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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

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