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Ba2FeCu2

Alexandria ALEX

Alex-ID: agm005409094 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2FeCu2
Alex-ID
agm005409094
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.63
ų
Cell a
10.2455
Å
Cell b
10.2455
Å
Cell c
10.2455
Å
α angle
159.60
°
β angle
159.60
°
γ angle
29.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeCu2
Ba
2.00 · 40.0%
Fe
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5671
eV/atom
Formation energy
0.5348
eV/atom
Corrected total energy
-17.9541
eV
Raw total energy
-17.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0595
Total magnetisation
1.9059
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Fe BaCu

Computed at

2023-03-17 15:55:31.795010

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: agm005409094).

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 agm005409094
data_agm005409094
_cell_length_a     10.24551
_cell_length_b     10.24551
_cell_length_c     10.24551
_cell_angle_alpha  159.59801
_cell_angle_beta   159.59801
_cell_angle_gamma  29.00944
_cell_volume       130.62884
_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 0.60891 0.60891 0.00000 1.00000
  Ba2 Ba 0.39109 0.39109 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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