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ZrBeFeBr

Alexandria ALEX

Alex-ID: agm002036734 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZrBeFeBr
Alex-ID
agm002036734
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.78
ų
Cell a
4.1910
Å
Cell b
3.4285
Å
Cell c
9.5601
Å
α angle
90.00
°
β angle
106.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBeFeBr
Be
2.00 · 25.0%
Br
2.00 · 25.0%
Zr
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8488
eV/atom
Formation energy
0.1682
eV/atom
Corrected total energy
-43.4741
eV
Raw total energy
-43.4741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.5908
Total magnetisation
1.0605
μB

Additional Information

Prototype ID

ABCD_220_spg8

Decomposition

ZrBeBr Zr6FeBr14 Be2Fe ZrFe2

Computed at

2021-09-28 22:37:26

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: agm002036734).

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 agm002036734
data_agm002036734
_cell_length_a     4.19098
_cell_length_b     3.42853
_cell_length_c     9.56015
_cell_angle_alpha  90.00000
_cell_angle_beta   106.40282
_cell_angle_gamma  90.00000
_cell_volume       131.77769
_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
  Be1 Be 0.66343 0.00000 0.99781 1.00000
  Be2 Be 0.66343 0.50000 0.49781 1.00000
  Br1 Br 0.01276 0.00000 0.24945 1.00000
  Br2 Br 0.01276 0.50000 0.74945 1.00000
  Zr1 Zr 0.21385 0.00000 0.56277 1.00000
  Zr2 Zr 0.21385 0.50000 0.06277 1.00000
  Fe1 Fe 0.58567 0.00000 0.36435 1.00000
  Fe2 Fe 0.58567 0.50000 0.86435 1.00000
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