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Fe2NiSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-686717 · Space group: P1 (#1)

Basic Information

Formula
Fe2NiSe4
MP-ID
mp-686717
Elements
3
Sites
7
Density
6.9769
g/cm³
Volume
115.72
ų
Cell a
3.4579
Å
Cell b
6.0388
Å
Cell c
6.4468
Å
α Angle
116.32
°
β Angle
104.42
°
γ Angle
90.62
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
15.99 5.5422 19.1 (0,0,1)
16.54 5.3599 6.2 (0,1,0)
16.91 5.2446 25.5 (0,1,-1)
26.89 3.3162 13.0 (1,0,0)
27.15 3.2849 12.3 (1,0,-1)
27.99 3.1883 1.0 (0,1,1)
28.65 3.1156 5.9 (0,1,-2)
32.31 2.7711 14.4 (0,0,2)
33.44 2.6799 68.1 (0,2,0)
33.71 2.6588 95.2 (1,1,0)
33.82 2.6502 49.4 (1,-1,1)
33.87 2.6465 99.5 (1,-1,-1)
34.19 2.6223 100.0 (0,2,-2)
34.51 2.5990 40.4 (1,1,-2)
35.25 2.5458 16.2 (1,0,1)
35.87 2.5037 20.0 (1,0,-2)
40.20 2.2432 1.2 (1,-2,0)
40.34 2.2356 12.1 (1,-2,1)
40.98 2.2024 11.7 (1,2,-2)
43.77 2.0681 37.8 (0,2,1)
43.87 2.0638 24.6 (0,1,-3)
43.97 2.0592 54.7 (1,1,1)
44.36 2.0419 50.0 (1,-1,2)
44.44 2.0385 45.8 (1,-1,-2)
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Energy Properties

Formation Energy/atom
-0.51265
eV/atom
Energy/atom
-5.75606
eV/atom
Energy above Hull
0.0763
eV/atom
Uncorrected Energy
-5.4863
eV/atom
Volume/atom
16.53
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.1607
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.027310
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
0.000

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
25.4669
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.313%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3440
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.327
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
B
Score
0.458
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-686717
Reference Citation

The crystal structure and related material properties of Fe2NiSe4 were obtained from the Materials Project database (MP-ID: mp-686717, 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_Fe2NiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45792700
_cell_length_b   6.03881569
_cell_length_c   6.44684066
_cell_angle_alpha   116.31677623
_cell_angle_beta   104.41555264
_cell_angle_gamma   90.62448806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiSe4
_chemical_formula_sum   'Fe2 Ni1 Se4'
_cell_volume   115.72387673
_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
  Fe  Fe0  1  0.74717000  0.01957400  0.43773000  1.0
  Fe  Fe1  1  0.24461000  0.41064800  0.41518400  1.0
  Ni  Ni2  1  0.51754200  0.71287000  0.93789800  1.0
  Se  Se3  1  0.37887300  0.26609000  0.70780200  1.0
  Se  Se4  1  0.61495500  0.16446500  0.14476400  1.0
  Se  Se5  1  0.14260500  0.69270000  0.20893400  1.0
  Se  Se6  1  0.85424500  0.73365400  0.64768800  1.0
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