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ZrHSe

Alexandria ALEX

Alex-ID: agm003201764 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZrHSe
Alex-ID
agm003201764
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.36
ų
Cell a
5.1113
Å
Cell b
3.5601
Å
Cell c
6.5669
Å
α angle
74.27
°
β angle
125.92
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHSe
H
2.00 · 33.3%
Zr
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0323
eV/atom
Corrected total energy
-36.7507
eV
Raw total energy
-36.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0996
eV
DOS at Fermi level
0.4425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_322_spg8

Decomposition

ZrHSe

Computed at

2021-12-03 01:26:36.377097

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: agm003201764).

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 agm003201764
data_agm003201764
_cell_length_a     5.11126
_cell_length_b     3.56012
_cell_length_c     6.56692
_cell_angle_alpha  74.26933
_cell_angle_beta   125.91654
_cell_angle_gamma  110.38492
_cell_volume       90.36422
_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
  H1 H 0.49738 0.91242 0.69786 1.00000
  H2 H 0.51858 0.32699 0.89039 1.00000
  Zr1 Zr 0.25258 0.38623 0.50578 1.00000
  Zr2 Zr 0.52093 0.74696 0.05325 1.00000
  Se1 Se 0.88379 0.66238 0.58458 1.00000
  Se2 Se 0.14042 0.01347 0.13900 1.00000
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