In2Ni3Se2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078086 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

In2Ni3Se2

MP-ID

mp-1078086

Elements

Sites

Density

7.7980

g/cm³

Volume

120.02

Å³

Cell a

5.6610

Cell b

5.6610

Cell c

5.6610

α Angle

57.20

β Angle

57.20

γ Angle

57.20

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.81	4.7175	14.0	(1,1,1)
19.93	4.4553	2.4	(1,0,0)
19.93	4.4553	1.2	(0,0,1)
31.67	2.8254	79.9	(2,1,1)
33.05	2.7101	100.0	(1,0,-1)
37.09	2.4239	3.4	(2,2,1)
38.15	2.3587	29.8	(2,2,2)
38.30	2.3499	10.2	(2,1,0)
38.30	2.3499	20.5	(2,0,1)
38.90	2.3154	10.3	(1,1,-1)
38.90	2.3154	20.6	(1,-1,1)
40.49	2.2277	42.5	(2,0,0)
46.43	1.9558	33.9	(2,2,0)
46.43	1.9558	67.8	(2,0,2)
49.06	1.8569	9.9	(3,2,2)
49.06	1.8569	4.9	(2,2,3)
50.52	1.8067	19.9	(3,1,1)
50.52	1.8067	9.9	(1,1,3)
51.35	1.7792	2.4	(3,2,1)
51.35	1.7792	4.7	(3,1,2)
55.51	1.6554	1.7	(3,3,2)
55.51	1.6554	3.4	(3,2,3)
58.17	1.5859	9.1	(3,1,0)
58.17	1.5859	18.3	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.35547

eV/atom

Energy/atom

-16.03054

eV/atom

Energy above Hull

0.0312

eV/atom

Uncorrected Energy

-16.0305

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2581

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.429

Element Family

3d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.8362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3172

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.429

Related Tasks

Related computation task IDs (5)

aaadmqwb aaadsvgx aaaekvsw aaaeunol aaafjihx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078086

Reference Citation

The crystal structure and related material properties of In2Ni3Se2 were obtained from the Materials Project database (MP-ID: mp-1078086, 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_In2Ni3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66101784
_cell_length_b   5.66101784
_cell_length_c   5.66101674
_cell_angle_alpha   57.20460553
_cell_angle_beta   57.20460553
_cell_angle_gamma   57.20459601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Ni3Se2
_chemical_formula_sum   'In2 Ni3 Se2'
_cell_volume   120.02273225
_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
  In  In0  1  0.00000000  0.00000000  -0.00000000  1.0
  In  In1  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  0.00000000  0.50000000  -0.00000000  1.0
  Se  Se5  1  0.71720852  0.71720852  0.71720852  1.0
  Se  Se6  1  0.28279148  0.28279148  0.28279148  1.0

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