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BaFeGe

Alexandria ALEX

Alex-ID: agm002274263 · Space group: Pnma (#62)

Basic Information

Formula
BaFeGe
Alex-ID
agm002274263
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
328.64
ų
Cell a
4.1042
Å
Cell b
7.7743
Å
Cell c
10.3000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeGe
Ge
4.00 · 33.3%
Ba
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2402
eV/atom
Formation energy
-0.1584
eV/atom
Corrected total energy
-61.9122
eV
Raw total energy
-61.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.6222
Total magnetisation
8.8366
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Fe BaGe

Computed at

2019-01-04 17:56:00

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: agm002274263).

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 agm002274263
data_agm002274263
_cell_length_a     4.10422
_cell_length_b     7.77427
_cell_length_c     10.29995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.64392
_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
  Ge1 Ge 0.25000 0.79191 0.07198 1.00000
  Ge2 Ge 0.25000 0.29191 0.42802 1.00000
  Ge3 Ge 0.75000 0.20809 0.92802 1.00000
  Ge4 Ge 0.75000 0.70809 0.57198 1.00000
  Ba1 Ba 0.75000 0.48000 0.19288 1.00000
  Ba2 Ba 0.25000 0.02000 0.69288 1.00000
  Ba3 Ba 0.75000 0.98000 0.30712 1.00000
  Ba4 Ba 0.25000 0.52000 0.80712 1.00000
  Fe1 Fe 0.25000 0.09267 0.01525 1.00000
  Fe2 Fe 0.25000 0.59267 0.48475 1.00000
  Fe3 Fe 0.75000 0.40733 0.51525 1.00000
  Fe4 Fe 0.75000 0.90733 0.98475 1.00000
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