Navigation

HEAS Data Platform · Materials Science Database

YFe2Bi2(SeO2)2

Alexandria ALEX

Alex-ID: agm005508524 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YFe2Bi2(SeO2)2
Alex-ID
agm005508524
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.25
ų
Cell a
13.0003
Å
Cell b
13.0003
Å
Cell c
13.0003
Å
α angle
162.47
°
β angle
162.47
°
γ angle
24.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2Bi2(SeO2)2
Y
1.00 · 9.1%
Fe
2.00 · 18.2%
Bi
2.00 · 18.2%
Se
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-1.5916
eV/atom
Corrected total energy
-75.4717
eV
Raw total energy
-67.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.2651
Total magnetisation
7.0436
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Bi2SeO2 Bi2Se3 FeO Y2O3 Bi

Computed at

2023-03-16 08:29:03.800225

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: agm005508524).

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 agm005508524
data_agm005508524
_cell_length_a     13.00027
_cell_length_b     13.00027
_cell_length_c     13.00027
_cell_angle_alpha  162.47148
_cell_angle_beta   162.47148
_cell_angle_gamma  24.88772
_cell_volume       199.24514
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.40216 0.40216 0.00000 1.00000
  Bi2 Bi 0.59784 0.59784 0.00000 1.00000
  Se1 Se 0.81462 0.81462 0.00000 1.00000
  Se2 Se 0.18538 0.18538 0.00000 1.00000
  O1 O 0.05443 0.55443 0.50000 1.00000
  O2 O 0.44557 0.94557 0.50000 1.00000
  O3 O 0.55443 0.05443 0.50000 1.00000
  O4 O 0.94557 0.44557 0.50000 1.00000
Get direct link