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BaFeAu2

Alexandria ALEX

Alex-ID: agm002829489 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaFeAu2
Alex-ID
agm002829489
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
243.55
ų
Cell a
5.3192
Å
Cell b
5.3192
Å
Cell c
9.3936
Å
α angle
73.55
°
β angle
73.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeAu2
Au
4.00 · 50.0%
Ba
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5421
eV/atom
Formation energy
-0.0105
eV/atom
Corrected total energy
-33.9644
eV
Raw total energy
-33.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.3745
Total magnetisation
5.8181
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

BaAu2 Fe

Computed at

2016-03-15 05:35:57

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: agm002829489).

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 agm002829489
data_agm002829489
_cell_length_a     5.31922
_cell_length_b     5.31922
_cell_length_c     9.39359
_cell_angle_alpha  73.55287
_cell_angle_beta   73.55287
_cell_angle_gamma  90.00000
_cell_volume       243.54722
_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
  Au1 Au 0.37497 0.12500 0.25000 1.00000
  Au2 Au 0.37503 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.62503 0.75000 1.00000
  Au4 Au 0.87500 0.62497 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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