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Zr3Br

Alexandria ALEX

Alex-ID: agm005497576 · Space group: Pm-3n (#223)

Basic Information

Formula
Zr3Br
Alex-ID
agm005497576
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
175.38
ų
Cell a
5.5975
Å
Cell b
5.5975
Å
Cell c
5.5975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Br
Zr
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6268
eV/atom
Formation energy
0.1323
eV/atom
Corrected total energy
-53.5761
eV
Raw total energy
-53.5761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2927
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

ZrBr Zr

Computed at

2023-03-18 09:18:53.228563

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: agm005497576).

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 agm005497576
data_agm005497576
_cell_length_a     5.59752
_cell_length_b     5.59752
_cell_length_c     5.59752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.38316
_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 0.75000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.75000 0.50000 1.00000
  Zr4 Zr 0.00000 0.25000 0.50000 1.00000
  Zr5 Zr 0.50000 0.00000 0.25000 1.00000
  Zr6 Zr 0.50000 0.00000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
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