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Zr2GaFe5B2

Alexandria ALEX

Alex-ID: agm005137909 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2GaFe5B2
Alex-ID
agm005137909
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
237.06
ų
Cell a
3.0871
Å
Cell b
8.7631
Å
Cell c
8.7631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2GaFe5B2
Zr
4.00 · 20.0%
Ga
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.4008
eV/atom
Corrected total energy
-159.6033
eV
Raw total energy
-159.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
21.1662
Total magnetisation
7.8692
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZrGaFe4 Fe ZrB2

Computed at

2022-07-14 13:16:01.091538

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: agm005137909).

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 agm005137909
data_agm005137909
_cell_length_a     3.08706
_cell_length_b     8.76306
_cell_length_c     8.76306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.05923
_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 0.67637 0.17637 1.00000
  Zr2 Zr 0.00000 0.32363 0.82363 1.00000
  Zr3 Zr 0.00000 0.17637 0.32363 1.00000
  Zr4 Zr 0.00000 0.82363 0.67637 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.22191 0.06782 1.00000
  Fe2 Fe 0.50000 0.77809 0.93218 1.00000
  Fe3 Fe 0.50000 0.06782 0.77809 1.00000
  Fe4 Fe 0.50000 0.72191 0.43218 1.00000
  Fe5 Fe 0.50000 0.93218 0.22191 1.00000
  Fe6 Fe 0.50000 0.27809 0.56782 1.00000
  Fe7 Fe 0.50000 0.56782 0.72191 1.00000
  Fe8 Fe 0.50000 0.43218 0.27809 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11963 0.61963 1.00000
  B2 B 0.00000 0.88037 0.38037 1.00000
  B3 B 0.00000 0.61963 0.88037 1.00000
  B4 B 0.00000 0.38037 0.11963 1.00000
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