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Th2ZnH

Alexandria ALEX

Alex-ID: agm073030604 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Th2ZnH
Alex-ID
agm073030604
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
170.95
ų
Cell a
6.1642
Å
Cell b
6.1642
Å
Cell c
6.1642
Å
α angle
102.56
°
β angle
102.56
°
γ angle
124.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnH
Th
4.00 · 50.0%
Zn
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-40.7996
eV
Raw total energy
-40.7996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
6.4402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

Th2Zn ThZn2 ThH2

Computed at

2024-10-29 03:59:29

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: agm073030604).

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 agm073030604
data_agm073030604
_cell_length_a     6.16424
_cell_length_b     6.16424
_cell_length_c     6.16424
_cell_angle_alpha  102.56013
_cell_angle_beta   102.56013
_cell_angle_gamma  124.40729
_cell_volume       170.94896
_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 0.66728 0.83272 0.50000 1.00000
  Th2 Th 0.33272 0.16728 0.50000 1.00000
  Th3 Th 0.16728 0.66728 0.83457 1.00000
  Th4 Th 0.83272 0.33272 0.16543 1.00000
  Zn1 Zn 0.25000 0.25000 0.00000 1.00000
  Zn2 Zn 0.75000 0.75000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
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