Navigation

HEAS Data Platform · Materials Science Database

TiZnAsH2

Alexandria ALEX

Alex-ID: agm007236380 · Space group: Cmcm (#63)

Basic Information

Formula
TiZnAsH2
Alex-ID
agm007236380
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.14
ų
Cell a
6.9207
Å
Cell b
3.7675
Å
Cell c
5.5163
Å
α angle
69.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnAsH2
Ti
2.00 · 20.0%
Zn
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-42.5399
eV
Raw total energy
-42.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.2674
Total magnetisation
0.5714
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

ZnH2 TiAsH Zn

Computed at

2024-07-09 16:44:59.272664

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007236380).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007236380
data_agm007236380
_cell_length_a     6.92073
_cell_length_b     3.76750
_cell_length_c     5.51631
_cell_angle_alpha  69.97872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.13908
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.78150 0.44013 1.00000
  Zn2 Zn 0.75000 0.21850 0.55987 1.00000
  As1 As 0.25000 0.53539 0.92940 1.00000
  As2 As 0.75000 0.46461 0.07060 1.00000
  H1 H 0.02023 0.81783 0.36380 1.00000
  H2 H 0.97977 0.18217 0.63620 1.00000
  H3 H 0.47977 0.81783 0.36380 1.00000
  H4 H 0.52023 0.18217 0.63620 1.00000
Get direct link