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BaGe2Ru3

Alexandria ALEX

Alex-ID: agm002278469 · Space group: P6/mmm (#191)

Basic Information

Formula
BaGe2Ru3
Alex-ID
agm002278469
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
112.90
ų
Cell a
3.7561
Å
Cell b
5.8914
Å
Cell c
5.8914
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe2Ru3
Ru
3.00 · 50.0%
Ge
2.00 · 33.3%
Ba
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
-0.1449
eV/atom
Corrected total energy
-39.8542
eV
Raw total energy
-39.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.8347
Total magnetisation
0.8756
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ba(GeRu)2 Ru

Computed at

2018-12-25 04:58:29

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: agm002278469).

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 agm002278469
data_agm002278469
_cell_length_a     3.75612
_cell_length_b     5.89141
_cell_length_c     5.89141
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.90400
_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
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.66667 0.33333 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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