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ZrAl2H8Se

Alexandria ALEX

Alex-ID: agm007489807 · Space group: P1 (#1)

Basic Information

Formula
ZrAl2H8Se
Alex-ID
agm007489807
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.29
ų
Cell a
5.1018
Å
Cell b
6.0284
Å
Cell c
5.5261
Å
α angle
81.82
°
β angle
112.73
°
γ angle
122.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2H8Se
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.3011
eV/atom
Corrected total energy
-49.0605
eV
Raw total energy
-49.0605
eV

Electronic Structure

Indirect band gap
2.6228
eV
Direct band gap
2.9569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_349_spg148

Decomposition

ZrH2Se AlH3

Computed at

2024-02-08 09:50:36

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: agm007489807).

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 agm007489807
data_agm007489807
_cell_length_a     5.10176
_cell_length_b     6.02838
_cell_length_c     5.52612
_cell_angle_alpha  81.81916
_cell_angle_beta   112.72809
_cell_angle_gamma  122.78811
_cell_volume       131.29331
_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 0.90401 0.02384 0.02607 1.00000
  Al1 Al 0.47753 0.83546 0.33137 1.00000
  Al2 Al 0.44729 0.34131 0.82669 1.00000
  H1 H 0.82238 0.83006 0.33807 1.00000
  H2 H 0.71682 0.26142 0.83513 1.00000
  H3 H 0.12328 0.00982 0.81438 1.00000
  H4 H 0.29600 0.01210 0.28051 1.00000
  H5 H 0.60783 0.91570 0.65458 1.00000
  H6 H 0.77808 0.66055 0.93273 1.00000
  H7 H 0.30871 0.36931 0.04842 1.00000
  H8 H 0.43527 0.85111 0.00262 1.00000
  Se1 Se 0.08280 0.38932 0.40944 1.00000
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