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ZrHSBr

Alexandria ALEX

Alex-ID: agm005189476 · Space group: R3m (#160)

Basic Information

Formula
ZrHSBr
Alex-ID
agm005189476
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
77.66
ų
Cell a
3.5727
Å
Cell b
3.5727
Å
Cell c
7.3212
Å
α angle
90.04
°
β angle
104.08
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHSBr
Zr
1.00 · 25.0%
H
1.00 · 25.0%
S
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.3816
eV/atom
Corrected total energy
-23.1145
eV
Raw total energy
-22.4511
eV

Electronic Structure

Indirect band gap
2.0067
eV
Direct band gap
2.0831
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

ZrHSBr

Computed at

2022-08-07 13:43:00.607769

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: agm005189476).

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 agm005189476
data_agm005189476
_cell_length_a     3.57269
_cell_length_b     3.57269
_cell_length_c     7.32121
_cell_angle_alpha  90.04238
_cell_angle_beta   104.07783
_cell_angle_gamma  120.00220
_cell_volume       77.65923
_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 0.82754 0.27831 0.10585 1.00000
  H1 H 0.50633 0.61758 0.12391 1.00000
  S1 S 0.01146 0.86999 0.88145 1.00000
  Br1 Br 0.34679 0.03853 0.38533 1.00000
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