TiNiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071458 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TiNiH

MP-ID

mp-1071458

Elements

Sites

Density

5.8691

g/cm³

Volume

60.87

Å³

Cell a

5.0326

Cell b

5.0326

Cell c

3.8405

α Angle

90.00

β Angle

90.00

γ Angle

141.26

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
18.69	4.7478	13.7	(1,-1,0)
28.34	3.1492	12.7	(1,0,0)
29.92	2.9859	2.8	(1,-1,1)
36.91	2.4352	100.0	(1,0,1)
37.90	2.3739	30.5	(2,-2,0)
39.22	2.2969	13.0	(2,-1,0)
44.89	2.0193	32.1	(2,-2,1)
46.04	1.9712	77.5	(2,-1,1)
47.34	1.9203	31.2	(0,0,2)
51.32	1.7802	1.8	(1,-1,2)
55.02	1.6691	19.1	(1,1,0)
55.68	1.6507	6.3	(3,-2,0)
56.10	1.6395	3.9	(1,0,2)
58.30	1.5826	1.9	(3,-3,0)
58.63	1.5746	1.1	(2,0,0)
61.11	1.5165	1.2	(3,-2,1)
62.18	1.4930	12.5	(2,-2,2)
63.11	1.4732	5.5	(2,-1,2)
63.59	1.4632	1.8	(3,-3,1)
68.75	1.3654	9.0	(3,-1,0)
73.63	1.2865	12.8	(3,-1,1)
75.46	1.2597	13.7	(1,1,2)
75.68	1.2567	10.4	(4,-3,0)
76.03	1.2518	4.7	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.33507

eV/atom

Energy/atom

-6.02533

eV/atom

Energy above Hull

0.1925

eV/atom

Uncorrected Energy

-5.9657

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

0.7631

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.7209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2701

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (5)

aaacizbl aaadchsw aaadwdjn aaaetdbe aaafjcvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071458

Reference Citation

The crystal structure and related material properties of TiNiH were obtained from the Materials Project database (MP-ID: mp-1071458, 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_TiNiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03263099
_cell_length_b   5.03263099
_cell_length_c   3.84050000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.26163422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiH
_chemical_formula_sum   'Ti2 Ni2 H2'
_cell_volume   60.86803503
_cell_formula_units_Z   2
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  0.85814300  0.14185700  0.75000000  1.0
  Ti  Ti1  1  0.14185700  0.85814300  0.25000000  1.0
  Ni  Ni2  1  0.58594500  0.41405500  0.75000000  1.0
  Ni  Ni3  1  0.41405500  0.58594500  0.25000000  1.0
  H  H4  1  0.08223400  0.91776600  0.75000000  1.0
  H  H5  1  0.91776600  0.08223400  0.25000000  1.0

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