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Ba4Fe2Cu3(SeO)4

Alexandria ALEX

Alex-ID: agm010227873 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Ba4Fe2Cu3(SeO)4
Alex-ID
agm010227873
Elements
5
Sites
17
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
341.43
ų
Cell a
10.2662
Å
Cell b
10.2662
Å
Cell c
5.8921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Fe2Cu3(SeO)4
Ba
4.00 · 23.5%
Fe
2.00 · 11.8%
Cu
3.00 · 17.6%
Se
4.00 · 23.5%
O
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.6079
eV/atom
Corrected total energy
-98.2257
eV
Raw total energy
-89.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.6622
Total magnetisation
7.9869
μB

Additional Information

Prototype ID

A2B3C4D4E4_0_spg21

Decomposition

Ba(FeO2)2 BaCuSe2 BaSe Cu

Computed at

2024-04-09 19:33:10.740589

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: agm010227873).

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 agm010227873
data_agm010227873
_cell_length_a     10.26622
_cell_length_b     10.26622
_cell_length_c     5.89215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.64659
_cell_volume       341.42926
_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 0.40432 0.09573 0.25012 1.00000
  Ba2 Ba 0.90427 0.59568 0.74988 1.00000
  Ba3 Ba 0.09573 0.40432 0.74988 1.00000
  Ba4 Ba 0.59568 0.90427 0.25012 1.00000
  Fe1 Fe 0.50000 0.00000 0.74997 1.00000
  Fe2 Fe 0.00000 0.50000 0.25003 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.17848 0.31862 0.25145 1.00000
  Se2 Se 0.68138 0.82152 0.74855 1.00000
  Se3 Se 0.31862 0.17848 0.74855 1.00000
  Se4 Se 0.82152 0.68138 0.25145 1.00000
  O1 O 0.74943 0.25057 0.50000 1.00000
  O2 O 0.24943 0.75057 0.00000 1.00000
  O3 O 0.25057 0.74943 0.50000 1.00000
  O4 O 0.75057 0.24943 0.00000 1.00000
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