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Zr3(SeBr2)2

Alexandria ALEX

Alex-ID: agm005652899 · Space group: P-6m2 (#187)

Basic Information

Formula
Zr3(SeBr2)2
Alex-ID
agm005652899
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
252.62
ų
Cell a
3.6237
Å
Cell b
3.6237
Å
Cell c
22.2146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(SeBr2)2
Zr
3.00 · 33.3%
Se
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-1.2519
eV/atom
Corrected total energy
-50.5842
eV
Raw total energy
-50.5842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6381
eV
DOS at Fermi level
3.0902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

Zr3Se4 ZrBr3 ZrSe

Computed at

2023-06-28 06:39:45.659801

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: agm005652899).

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 agm005652899
data_agm005652899
_cell_length_a     3.62366
_cell_length_b     3.62366
_cell_length_c     22.21460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       252.61740
_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 0.00000 0.00000 0.31990 1.00000
  Zr2 Zr 0.00000 0.00000 0.68010 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.92259 1.00000
  Se2 Se 0.00000 0.00000 0.07741 1.00000
  Br1 Br 0.66667 0.33333 0.40171 1.00000
  Br2 Br 0.66667 0.33333 0.76135 1.00000
  Br3 Br 0.66667 0.33333 0.23865 1.00000
  Br4 Br 0.66667 0.33333 0.59829 1.00000
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