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Zr2FeBr

Alexandria ALEX

Alex-ID: agm002829563 · Space group: I-42d (#122)

Basic Information

Formula
Zr2FeBr
Alex-ID
agm002829563
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.19
ų
Cell a
5.8846
Å
Cell b
5.8846
Å
Cell c
7.3114
Å
α angle
66.27
°
β angle
66.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2FeBr
Br
2.00 · 25.0%
Zr
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9480
eV/atom
Formation energy
0.3447
eV/atom
Corrected total energy
-51.7060
eV
Raw total energy
-51.7060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
9.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Zr3Fe ZrFe2 ZrBr

Computed at

2016-12-12 03:05:51

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: agm002829563).

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 agm002829563
data_agm002829563
_cell_length_a     5.88465
_cell_length_b     5.88465
_cell_length_c     7.31143
_cell_angle_alpha  66.26995
_cell_angle_beta   66.26995
_cell_angle_gamma  90.00000
_cell_volume       208.18507
_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
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.55501 0.12500 0.25000 1.00000
  Zr2 Zr 0.19499 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.44499 0.75000 1.00000
  Zr4 Zr 0.87500 0.80501 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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