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ThZr2H7

Alexandria ALEX

Alex-ID: agm005229755 · Space group: Fd-3m (#227)

Basic Information

Formula
ThZr2H7
Alex-ID
agm005229755
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
201.45
ų
Cell a
6.5800
Å
Cell b
6.5800
Å
Cell c
6.5800
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr2H7
Th
2.00 · 10.0%
Zr
4.00 · 20.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.5417
eV/atom
Corrected total energy
-105.2278
eV
Raw total energy
-105.2278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_145_spg227

Decomposition

ThH3 ZrH2

Computed at

2023-05-08 01:24:11.808116

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: agm005229755).

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 agm005229755
data_agm005229755
_cell_length_a     6.58000
_cell_length_b     6.58000
_cell_length_c     6.58000
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       201.44806
_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 0.75000 0.75000 0.75000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.62500 0.12500 0.12500 1.00000
  Zr2 Zr 0.12500 0.12500 0.62500 1.00000
  Zr3 Zr 0.12500 0.62500 0.12500 1.00000
  Zr4 Zr 0.12500 0.12500 0.12500 1.00000
  H1 H 0.25249 0.25249 0.74751 1.00000
  H2 H 0.50249 0.50249 0.99751 1.00000
  H3 H 0.74751 0.25249 0.25249 1.00000
  H4 H 0.25249 0.74751 0.25249 1.00000
  H5 H 0.74751 0.25249 0.74751 1.00000
  H6 H 0.25249 0.74751 0.74751 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.25000 0.25000 0.25000 1.00000
  H9 H 0.74751 0.74751 0.25249 1.00000
  H10 H 0.50249 0.99751 0.50249 1.00000
  H11 H 0.99751 0.50249 0.99751 1.00000
  H12 H 0.99751 0.99751 0.50249 1.00000
  H13 H 0.99751 0.50249 0.50249 1.00000
  H14 H 0.50249 0.99751 0.99751 1.00000
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