Ta2H

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-632311 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Ta2H

MP-ID

mp-632311

Elements

Sites

Density

15.5376

g/cm³

Volume

38.78

Å³

Cell a

3.4101

Cell b

3.3724

Cell c

3.3724

α Angle

90.04

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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 12)

2θ	d (Å)	I	hkl
37.51	2.3979	100.0	(1,1,0)
37.71	2.3854	24.5	(0,1,-1)
37.74	2.3839	24.5	(0,1,1)
53.76	1.7051	8.8	(2,0,0)
54.41	1.6862	17.4	(0,2,0)
67.53	1.3871	9.0	(2,1,-1)
67.54	1.3868	9.0	(2,1,1)
67.95	1.3796	17.8	(1,2,-1)
67.98	1.3790	17.8	(1,2,1)
80.03	1.1989	11.3	(2,2,0)
80.54	1.1927	2.8	(0,2,-2)
80.60	1.1920	2.8	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.13644

eV/atom

Energy/atom

-33.68270

eV/atom

Energy above Hull

0.0404

eV/atom

Uncorrected Energy

-33.6827

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

0.9890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

202.519

GPa

G_VRH

64.761

GPa

Young's Modulus E

175.569

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.127

Vickers Hardness Est.

3.044

GPa

Ductility

Brittle

Anisotropy

0.101

Lame λ

159.345

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.596

Family

Binary Alloy

Matrix Element

Ta · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1010

Homogeneous Poisson ν

0.3560

Debye Temperature

291.6

Sound Velocity

2,297.1

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (5)

aaadmkoe aaadrdjf aaaelvii aaaeuoga aaafxhue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632311

Reference Citation

The crystal structure and related material properties of Ta2H were obtained from the Materials Project database (MP-ID: mp-632311, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ta2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41011164
_cell_length_b   3.37243552
_cell_length_c   3.37243552
_cell_angle_alpha   90.03606623
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2H
_chemical_formula_sum   'Ta2 H1'
_cell_volume   38.78428772
_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
  Ta  Ta0  1  0.74132262  0.00000000  0.50000000  1.0
  Ta  Ta1  1  0.25867738  0.50000000  0.00000000  1.0
  H  H2  1  -0.00000000  -0.00000000  -0.00000000  1.0

Get direct link