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BaFe3Ge5

Alexandria ALEX

Alex-ID: agm072291283 · Space group: P6/mmm (#191)

Basic Information

Formula
BaFe3Ge5
Alex-ID
agm072291283
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
178.99
ų
Cell a
4.9024
Å
Cell b
4.9024
Å
Cell c
8.5998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe3Ge5
Ba
1.00 · 11.1%
Fe
3.00 · 33.3%
Ge
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.2234
eV/atom
Corrected total energy
-52.4084
eV
Raw total energy
-52.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6673
Total magnetisation
5.7867
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

FeGe BaGe2

Computed at

2024-09-24 06:03:38.410600

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: agm072291283).

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 agm072291283
data_agm072291283
_cell_length_a     4.90238
_cell_length_b     4.90238
_cell_length_c     8.59981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.99198
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.74641 1.00000
  Ge3 Ge 0.33333 0.66667 0.25359 1.00000
  Ge4 Ge 0.33333 0.66667 0.74641 1.00000
  Ge5 Ge 0.66667 0.33333 0.25359 1.00000
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