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HEAS Data Platform · Materials Science Database

FeBiAsO

Alexandria ALEX

Alex-ID: agm005491165 · Space group: P4/nmm (#129)

Basic Information

Formula
FeBiAsO
Alex-ID
agm005491165
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
151.56
ų
Cell a
4.0205
Å
Cell b
4.0205
Å
Cell c
9.3762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBiAsO
Fe
2.00 · 25.0%
Bi
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3562
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-47.9449
eV
Raw total energy
-41.0743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
1.6464
Total magnetisation
7.5817
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

BiAsO3 FeAs2 FeO Bi

Computed at

2023-03-19 02:54:52.636558

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: agm005491165).

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 agm005491165
data_agm005491165
_cell_length_a     4.02048
_cell_length_b     4.02048
_cell_length_c     9.37616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.55891
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.86753 1.00000
  Bi2 Bi 0.50000 0.00000 0.13247 1.00000
  As1 As 0.00000 0.50000 0.32119 1.00000
  As2 As 0.50000 0.00000 0.67881 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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