TiH

传统材料 TRA

MP-ID: mp-998969 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiH

MP-ID

mp-998969

Elements

Sites

Density

4.3005

g/cm³

Volume

37.74

Å³

Cell a

2.8776

Cell b

2.8776

Cell c

5.2633

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 16)

2θ	d (Å)	I	hkl
34.07	2.6317	57.0	(0,0,0,2)
36.04	2.4921	100.0	(1,0,-1,0)
36.04	2.4921	50.0	(1,-1,0,0)
50.43	1.8095	73.5	(1,0,-1,2)
50.43	1.8095	36.7	(1,-1,0,2)
64.80	1.4388	8.1	(1,1,-2,0)
64.80	1.4388	16.1	(2,-1,-1,0)
71.73	1.3158	5.8	(0,0,0,4)
75.27	1.2624	9.5	(1,1,-2,2)
75.27	1.2624	18.9	(2,-1,-1,2)
76.44	1.2460	9.1	(2,0,-2,0)
76.44	1.2460	4.6	(2,-2,0,0)
82.99	1.1636	14.5	(1,0,-1,4)
82.99	1.1636	7.2	(1,-1,0,4)
86.40	1.1262	13.3	(2,0,-2,2)
86.40	1.1262	6.7	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.18242

eV/atom

Energy/atom

-8.37885

eV/atom

Energy above Hull

0.2278

eV/atom

Uncorrected Energy

-5.7791

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

1.8291

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

121.858

GPa

G_VRH

-196.311

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.621

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.443

Lame λ

252.732

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.557

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqpm aaadaurk aaadwlwb aaaeohey aaafcmym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998969

Reference Citation

The crystal structure and related material properties of TiH were obtained from the Materials Project database (MP-ID: mp-998969, 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_TiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87758104
_cell_length_b   2.87758104
_cell_length_c   5.26329400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiH
_chemical_formula_sum   'Ti2 H2'
_cell_volume   37.74361415
_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  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.33333300  0.66666700  0.25000000  1.0
  H  H3  1  0.66666700  0.33333300  0.75000000  1.0

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