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Ti2NiSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025281 · Space group: C2/m (#12)

Basic Information

Formula
Ti2NiSe4
MP-ID
mp-1025281
Elements
3
Sites
7
Density
5.9348
g/cm³
Volume
131.58
ų
Cell a
3.5922
Å
Cell b
6.1708
Å
Cell c
6.9152
Å
α Angle
116.26
°
β Angle
105.05
°
γ Angle
90.00
°
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
16.16 5.4851 10.0 (0,1,0)
16.22 5.4654 12.0 (0,1,-1)
25.91 3.4383 7.9 (1,0,0)
26.71 3.3378 3.8 (0,1,1)
26.82 3.3245 3.6 (0,1,-2)
30.11 2.9679 14.5 (0,0,2)
32.52 2.7535 100.0 (1,1,0)
32.58 2.7485 53.6 (1,-1,1)
32.65 2.7426 27.5 (0,2,0)
32.77 2.7327 49.6 (0,2,-2)
33.70 2.6598 5.3 (1,0,1)
39.21 2.2978 1.7 (1,2,-1)
39.26 2.2949 3.4 (1,-2,1)
40.78 2.2127 1.6 (0,1,-3)
42.07 2.1477 36.6 (1,1,1)
42.15 2.1437 30.2 (0,2,1)
42.17 2.1429 62.1 (1,-1,2)
42.35 2.1343 17.4 (0,2,-3)
44.75 2.0252 1.4 (0,3,-2)
44.93 2.0175 2.5 (1,2,0)
45.86 1.9786 1.9 (0,0,3)
49.88 1.8284 1.1 (0,3,0)
50.84 1.7961 31.1 (2,0,-1)
51.18 1.7850 60.6 (1,-3,1)
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Energy Properties

Formation Energy/atom
-1.20280
eV/atom
Energy/atom
-6.28206
eV/atom
Energy above Hull
0.0198
eV/atom
Uncorrected Energy
-6.0123
eV/atom
Volume/atom
18.80
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
69.621
GPa
GVRH
41.997
GPa
Young's Modulus E
104.899
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.658
Vickers Hardness Est.
6.858
GPa
Ductility
Ductile
Anisotropy
0.312
Lame λ
41.623
GPa

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
1.5069
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4534
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.714
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.549
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3120
Homogeneous Poisson ν
0.2490
Debye Temperature
479.1
K
Sound Velocity
2,952.9
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025281
Reference Citation

The crystal structure and related material properties of Ti2NiSe4 were obtained from the Materials Project database (MP-ID: mp-1025281, 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_Ti2NiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59224000
_cell_length_b   6.17075085
_cell_length_c   6.91517709
_cell_angle_alpha   116.25667689
_cell_angle_beta   105.05439414
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiSe4
_chemical_formula_sum   'Ti2 Ni1 Se4'
_cell_volume   131.57972840
_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
  Ti  Ti0  1  0.74772400  0.73943000  0.49544800  1.0
  Ti  Ti1  1  0.25227600  0.26057000  0.50455200  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.62034700  0.95400800  0.24069400  1.0
  Se  Se4  1  0.37965300  0.04599200  0.75930600  1.0
  Se  Se5  1  0.88252100  0.54782300  0.76504200  1.0
  Se  Se6  1  0.11747900  0.45217700  0.23495800  1.0
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