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Ba3Ge9Pt2

Alexandria ALEX

Alex-ID: agm003358720 · Space group: Immm (#71)

Basic Information

Formula
Ba3Ge9Pt2
Alex-ID
agm003358720
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.89
ų
Cell a
4.3378
Å
Cell b
9.0003
Å
Cell c
9.0003
Å
α angle
79.24
°
β angle
76.06
°
γ angle
76.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ge9Pt2
Ba
3.00 · 21.4%
Ge
9.00 · 64.3%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-0.3559
eV/atom
Corrected total energy
-64.4828
eV
Raw total energy
-64.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
5.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_128_spg71

Decomposition

BaGe3Pt BaGe2 Ge

Computed at

2022-02-04 15:51:30.559879

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: agm003358720).

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 agm003358720
data_agm003358720
_cell_length_a     4.33784
_cell_length_b     9.00034
_cell_length_c     9.00034
_cell_angle_alpha  79.24326
_cell_angle_beta   76.05549
_cell_angle_gamma  76.05549
_cell_volume       327.88784
_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
  Ba2 Ba 0.69215 0.30785 0.30785 1.00000
  Ba3 Ba 0.30785 0.69215 0.69215 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.65803 0.99047 0.69346 1.00000
  Ge3 Ge 0.34197 0.00953 0.30654 1.00000
  Ge4 Ge 0.65803 0.69346 0.99047 1.00000
  Ge5 Ge 0.34197 0.30654 0.00953 1.00000
  Ge6 Ge 0.87475 0.83882 0.41168 1.00000
  Ge7 Ge 0.12525 0.16118 0.58832 1.00000
  Ge8 Ge 0.87475 0.41168 0.83882 1.00000
  Ge9 Ge 0.12525 0.58832 0.16118 1.00000
  Pt1 Pt 0.50000 0.28012 0.71988 1.00000
  Pt2 Pt 0.50000 0.71988 0.28012 1.00000
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