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Zr2SeBr

Alexandria ALEX

Alex-ID: agm002889201 · Space group: I-42d (#122)

Basic Information

Formula
Zr2SeBr
Alex-ID
agm002889201
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
185.62
ų
Cell a
7.3961
Å
Cell b
7.3961
Å
Cell c
6.2342
Å
α angle
53.62
°
β angle
53.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2SeBr
Se
2.00 · 25.0%
Br
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8403
eV/atom
Formation energy
-0.3285
eV/atom
Corrected total energy
-47.1472
eV
Raw total energy
-47.1472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.7987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrSe ZrBr

Computed at

2016-11-07 14:36:49

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: agm002889201).

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 agm002889201
data_agm002889201
_cell_length_a     7.39609
_cell_length_b     7.39609
_cell_length_c     6.23421
_cell_angle_alpha  53.61660
_cell_angle_beta   53.61660
_cell_angle_gamma  90.00000
_cell_volume       185.61919
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.60629 0.12500 0.25000 1.00000
  Zr2 Zr 0.14371 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.39371 0.75000 1.00000
  Zr4 Zr 0.87500 0.85629 0.75000 1.00000
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