Ti2NiH

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Ti2NiH

MP-ID

mp-644259

Elements

Sites

Density

5.5231

g/cm³

Volume

373.86

Å³

Cell a

8.0861

Cell b

8.0861

Cell c

8.0861

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3811

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033120

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaachsan aaadwbgz aaaeapxe aaaesnru aaafbbcd

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 v2026.04.13).

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

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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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