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Ba2LiY2(Fe2O5)2

Alexandria ALEX

Alex-ID: agm005222489 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2LiY2(Fe2O5)2
Alex-ID
agm005222489
Elements
5
Sites
19
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
268.40
ų
Cell a
3.9108
Å
Cell b
8.1722
Å
Cell c
8.3981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiY2(Fe2O5)2
Ba
2.00 · 10.5%
Li
1.00 · 5.3%
Y
2.00 · 10.5%
Fe
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-2.4818
eV/atom
Corrected total energy
-149.2719
eV
Raw total energy
-131.3169
eV

Electronic Structure

Indirect band gap
0.6816
eV
Direct band gap
0.6816
eV
DOS at Fermi level
-0.0326
Total magnetisation
17.0001
μB

Additional Information

Prototype ID

AB2C2D4E10_46_spg25

Decomposition

Ba6Y2Fe4O15 Li2FeO2 Y2O3 Fe FeO

Computed at

2023-05-07 21:30:29.379664

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: agm005222489).

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 agm005222489
data_agm005222489
_cell_length_a     3.91077
_cell_length_b     8.17222
_cell_length_c     8.39806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.39921
_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
  Ba1 Ba 0.00000 0.26628 0.92643 1.00000
  Ba2 Ba 0.00000 0.73372 0.92643 1.00000
  Li1 Li 0.00000 0.00000 0.14033 1.00000
  Y1 Y 0.00000 0.73363 0.47523 1.00000
  Y2 Y 0.00000 0.26637 0.47523 1.00000
  Fe1 Fe 0.50000 0.50000 0.24411 1.00000
  Fe2 Fe 0.50000 0.00000 0.69991 1.00000
  Fe3 Fe 0.50000 0.50000 0.67967 1.00000
  Fe4 Fe 0.50000 0.00000 0.30073 1.00000
  O1 O 0.50000 0.26973 0.32996 1.00000
  O2 O 0.50000 0.25122 0.67034 1.00000
  O3 O 0.50000 0.73027 0.32996 1.00000
  O4 O 0.50000 0.74878 0.67034 1.00000
  O5 O 0.00000 0.00000 0.37646 1.00000
  O6 O 0.00000 0.50000 0.66379 1.00000
  O7 O 0.00000 0.50000 0.31697 1.00000
  O8 O 0.00000 0.00000 0.74270 1.00000
  O9 O 0.50000 0.50000 0.01601 1.00000
  O10 O 0.50000 0.00000 0.06542 1.00000
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