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Ba2Ge2IrRh

Alexandria ALEX

Alex-ID: agm045230055 · Space group: Ibam (#72)

Basic Information

Formula
Ba2Ge2IrRh
Alex-ID
agm045230055
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
348.36
ų
Cell a
10.5813
Å
Cell b
10.5813
Å
Cell c
5.9960
Å
α angle
73.60
°
β angle
106.40
°
γ angle
147.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ge2IrRh
Ba
4.00 · 33.3%
Ge
4.00 · 33.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-66.2088
eV
Raw total energy
-66.2087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.0240
Total magnetisation
1.0239
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

BaGeIr BaGeRh

Computed at

2024-12-10 20:01:24

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: agm045230055).

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 agm045230055
data_agm045230055
_cell_length_a     10.58132
_cell_length_b     10.58132
_cell_length_c     5.99599
_cell_angle_alpha  73.59929
_cell_angle_beta   106.40071
_cell_angle_gamma  147.11372
_cell_volume       348.36412
_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 0.85270 0.14730 0.60409 1.00000
  Ba2 Ba 0.14730 0.85270 0.39591 1.00000
  Ba3 Ba 0.64733 0.35267 0.89754 1.00000
  Ba4 Ba 0.35267 0.64733 0.10246 1.00000
  Ge1 Ge 0.93244 0.06756 0.18403 1.00000
  Ge2 Ge 0.43243 0.56757 0.68132 1.00000
  Ge3 Ge 0.56757 0.43243 0.31868 1.00000
  Ge4 Ge 0.06756 0.93244 0.81597 1.00000
  Ir1 Ir 0.25001 0.25001 0.50000 1.00000
  Ir2 Ir 0.74999 0.74999 0.50000 1.00000
  Rh1 Rh 0.25002 0.25002 0.00000 1.00000
  Rh2 Rh 0.74998 0.74998 0.00000 1.00000
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