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ThTi(Zn2H3)2

Alexandria ALEX

Alex-ID: agm007013867 · Space group: P6/mmm (#191)

Basic Information

Formula
ThTi(Zn2H3)2
Alex-ID
agm007013867
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
133.36
ų
Cell a
4.2239
Å
Cell b
4.2239
Å
Cell c
8.6308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTi(Zn2H3)2
Th
1.00 · 8.3%
Ti
1.00 · 8.3%
Zn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4265
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-39.2655
eV
Raw total energy
-39.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
3.2264
Total magnetisation
0.8223
μB

Additional Information

Prototype ID

ABC4D6_58_spg191

Decomposition

Th4H15 TiH2 Zn ZnH2

Computed at

2025-04-29 17:47:05

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: agm007013867).

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 agm007013867
data_agm007013867
_cell_length_a     4.22394
_cell_length_b     4.22394
_cell_length_c     8.63079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.35712
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.23330 1.00000
  Zn2 Zn 0.33333 0.66667 0.23330 1.00000
  Zn3 Zn 0.33333 0.66667 0.76670 1.00000
  Zn4 Zn 0.66667 0.33333 0.76670 1.00000
  H1 H 0.50000 0.50000 0.44097 1.00000
  H2 H 0.50000 0.50000 0.55903 1.00000
  H3 H 0.50000 0.00000 0.44097 1.00000
  H4 H 0.00000 0.50000 0.44097 1.00000
  H5 H 0.50000 0.00000 0.55903 1.00000
  H6 H 0.00000 0.50000 0.55903 1.00000
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