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FeBP2Au

Alexandria ALEX

Alex-ID: agm002121908 · Space group: R3m (#160)

Basic Information

Formula
FeBP2Au
Alex-ID
agm002121908
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
144.83
ų
Cell a
8.2542
Å
Cell b
3.2255
Å
Cell c
5.6151
Å
α angle
90.00
°
β angle
104.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBP2Au
P
4.00 · 40.0%
B
2.00 · 20.0%
Au
2.00 · 20.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4200
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-58.2988
eV
Raw total energy
-58.2988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
4.5054
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_171_spg8

Decomposition

BP Au FeP

Computed at

2021-09-28 05:30:43

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: agm002121908).

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 agm002121908
data_agm002121908
_cell_length_a     8.25419
_cell_length_b     3.22551
_cell_length_c     5.61509
_cell_angle_alpha  90.00000
_cell_angle_beta   104.35493
_cell_angle_gamma  90.00000
_cell_volume       144.82858
_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
  P1 P 0.19548 0.00000 0.65161 1.00000
  P2 P 0.19548 0.50000 0.15161 1.00000
  P3 P 0.78415 0.00000 0.17905 1.00000
  P4 P 0.78415 0.50000 0.67905 1.00000
  B1 B 0.26548 0.00000 0.34390 1.00000
  B2 B 0.26548 0.50000 0.84390 1.00000
  Au1 Au 0.54472 0.00000 0.43635 1.00000
  Au2 Au 0.54472 0.50000 0.93635 1.00000
  Fe1 Fe 0.90920 0.00000 0.55602 1.00000
  Fe2 Fe 0.90920 0.50000 0.05602 1.00000
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