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BaGeIr2

Alexandria ALEX

Alex-ID: agm002833409 · Space group: I-42d (#122)

Basic Information

Formula
BaGeIr2
Alex-ID
agm002833409
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.39
ų
Cell a
7.6203
Å
Cell b
7.6203
Å
Cell c
6.2986
Å
α angle
52.78
°
β angle
52.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGeIr2
Ge
2.00 · 25.0%
Ir
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6223
eV/atom
Formation energy
0.1868
eV/atom
Corrected total energy
-47.0300
eV
Raw total energy
-47.0300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
0.5450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

BaGeIr Ir

Computed at

2017-02-23 19:13:07

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: agm002833409).

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 agm002833409
data_agm002833409
_cell_length_a     7.62034
_cell_length_b     7.62034
_cell_length_c     6.29855
_cell_angle_alpha  52.77634
_cell_angle_beta   52.77634
_cell_angle_gamma  90.00000
_cell_volume       189.39035
_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 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.53032 0.12500 0.25000 1.00000
  Ir2 Ir 0.21968 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.46968 0.75000 1.00000
  Ir4 Ir 0.87500 0.78032 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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