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Ti2NiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-644259 · Space group: Fd-3m (#227)

Basic Information

Formula
Ti2NiH
MP-ID
mp-644259
Elements
3
Sites
32
Density
5.5231
g/cm³
Volume
373.86
ų
Cell a
8.0861
Å
Cell b
8.0861
Å
Cell c
8.0861
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
13.41 6.6023 12.5 (1,0,0)
27.01 3.3012 7.7 (2,0,0)
31.29 2.8589 1.9 (2,2,0)
34.18 2.6235 3.1 (3,2,2)
38.57 2.3343 24.6 (3,3,2)
41.01 2.2008 100.0 (3,3,3)
44.84 2.0215 30.1 (4,2,2)
47.01 1.9330 4.9 (4,3,2)
47.72 1.9059 10.0 (4,3,3)
55.69 1.6506 2.1 (4,0,0)
57.56 1.6013 3.0 (5,2,2)
60.59 1.5281 2.2 (5,2,1)
62.37 1.4888 7.8 (5,4,4)
69.78 1.3477 23.6 (5,5,2)
71.44 1.3205 7.4 (6,4,3)
75.78 1.2552 3.8 (5,1,-1)
76.32 1.2477 7.3 (6,5,3)
80.05 1.1988 1.7 (6,5,2)
84.25 1.1493 14.0 (6,6,5)
86.86 1.1214 3.9 (7,5,4)
88.43 1.1055 5.2 (5,2,-2)
88.95 1.1004 3.8 (6,6,6)
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Energy Properties

Formation Energy/atom
-0.35300
eV/atom
Energy/atom
-6.59457
eV/atom
Energy above Hull
0.0755
eV/atom
Uncorrected Energy
-6.5498
eV/atom
Volume/atom
11.68
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
12.3811
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.033120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.6945
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.499%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2772
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.583
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-644259
Reference Citation

The crystal structure and related material properties of Ti2NiH were obtained from the Materials Project database (MP-ID: mp-644259, database version v2026.09.28).

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_Ti2NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08614222
_cell_length_b   8.08614222
_cell_length_c   8.08614222
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiH
_chemical_formula_sum   'Ti16 Ni8 H8'
_cell_volume   373.86010983
_cell_formula_units_Z   8
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  0.80988500  0.80988500  0.19011500  1.0
  Ti  Ti1  1  0.19011500  0.19011500  0.80988500  1.0
  Ti  Ti2  1  0.80988500  0.19011500  0.80988500  1.0
  Ti  Ti3  1  0.19011500  0.80988500  0.19011500  1.0
  Ti  Ti4  1  0.19011500  0.80988500  0.80988500  1.0
  Ti  Ti5  1  0.80988500  0.19011500  0.19011500  1.0
  Ti  Ti6  1  0.44011500  0.44011500  0.05988500  1.0
  Ti  Ti7  1  0.05988500  0.05988500  0.44011500  1.0
  Ti  Ti8  1  0.44011500  0.05988500  0.44011500  1.0
  Ti  Ti9  1  0.05988500  0.44011500  0.05988500  1.0
  Ti  Ti10  1  0.05988500  0.44011500  0.44011500  1.0
  Ti  Ti11  1  0.44011500  0.05988500  0.05988500  1.0
  Ti  Ti12  1  0.12500000  0.62500000  0.62500000  1.0
  Ti  Ti13  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti14  1  0.62500000  0.62500000  0.12500000  1.0
  Ti  Ti15  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni16  1  0.77050300  0.40983200  0.40983200  1.0
  Ni  Ni17  1  0.40983200  0.77050300  0.40983200  1.0
  Ni  Ni18  1  0.40983200  0.40983200  0.77050300  1.0
  Ni  Ni19  1  0.40983200  0.40983200  0.40983200  1.0
  Ni  Ni20  1  0.47949700  0.84016800  0.84016800  1.0
  Ni  Ni21  1  0.84016800  0.47949700  0.84016800  1.0
  Ni  Ni22  1  0.84016800  0.84016800  0.47949700  1.0
  Ni  Ni23  1  0.84016800  0.84016800  0.84016800  1.0
  H  H24  1  0.62500000  0.12500000  0.12500000  1.0
  H  H25  1  0.12500000  0.62500000  0.12500000  1.0
  H  H26  1  0.12500000  0.12500000  0.62500000  1.0
  H  H27  1  0.12500000  0.12500000  0.12500000  1.0
  H  H28  1  0.25000000  0.25000000  0.25000000  1.0
  H  H29  1  0.00000000  0.00000000  0.00000000  1.0
  H  H30  1  0.50000000  0.50000000  0.50000000  1.0
  H  H31  1  0.75000000  0.75000000  0.75000000  1.0
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