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Zr8H4Se

Alexandria ALEX

Alex-ID: agm097654157 · Space group: P1 (#1)

Basic Information

Formula
Zr8H4Se
Alex-ID
agm097654157
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
211.14
ų
Cell a
3.4153
Å
Cell b
8.0599
Å
Cell c
8.3446
Å
α angle
112.06
°
β angle
85.28
°
γ angle
86.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8H4Se
Zr
8.00 · 61.5%
H
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.4050
eV/atom
Corrected total energy
-90.1002
eV
Raw total energy
-90.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
11.0474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1762_spg8

Decomposition

Zr2Se ZrH2 Zr

Computed at

2025-06-16 00:23:24

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: agm097654157).

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 agm097654157
data_agm097654157
_cell_length_a     3.41531
_cell_length_b     8.05987
_cell_length_c     8.34463
_cell_angle_alpha  112.06283
_cell_angle_beta   85.28046
_cell_angle_gamma  86.57369
_cell_volume       211.13564
_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
  Zr1 Zr 0.25138 0.11071 0.28302 1.00000
  Zr2 Zr 0.28393 0.36724 0.97648 1.00000
  Zr3 Zr 0.12075 0.79483 0.38096 1.00000
  Zr4 Zr 0.12886 0.52624 0.66638 1.00000
  Zr5 Zr 0.67641 0.45302 0.32277 1.00000
  Zr6 Zr 0.72489 0.18675 0.61116 1.00000
  Zr7 Zr 0.73477 0.73687 0.04171 1.00000
  Zr8 Zr 0.38836 0.90234 0.76465 1.00000
  H1 H 0.25719 0.73558 0.89057 1.00000
  H2 H 0.90288 0.94306 0.63819 1.00000
  H3 H 0.81075 0.45068 0.86437 1.00000
  H4 H 0.41072 0.67754 0.53530 1.00000
  Se1 Se 0.80911 0.11513 0.02441 1.00000
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