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Ba(GePt)2

Alexandria ALEX

Alex-ID: agm002214014 · Space group: Cmcm (#63)

Basic Information

Formula
Ba(GePt)2
Alex-ID
agm002214014
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.51
ų
Cell a
4.5913
Å
Cell b
4.5913
Å
Cell c
11.4456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(GePt)2
Ge
4.00 · 40.0%
Ba
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-54.1482
eV
Raw total energy
-54.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
2.9846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_38_spg63

Decomposition

Ba(GePt)2

Computed at

2018-07-11 04:49:34

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: agm002214014).

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 agm002214014
data_agm002214014
_cell_length_a     4.59135
_cell_length_b     4.59135
_cell_length_c     11.44558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54866
_cell_volume       235.51462
_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 0.69525 0.69525 0.41328 1.00000
  Ge2 Ge 0.30475 0.30475 0.91328 1.00000
  Ge3 Ge 0.69525 0.69525 0.08672 1.00000
  Ge4 Ge 0.30475 0.30475 0.58672 1.00000
  Ba1 Ba 0.78214 0.78214 0.75000 1.00000
  Ba2 Ba 0.21786 0.21786 0.25000 1.00000
  Pt1 Pt 0.78995 0.21005 0.00000 1.00000
  Pt2 Pt 0.21005 0.78995 0.50000 1.00000
  Pt3 Pt 0.78995 0.21005 0.50000 1.00000
  Pt4 Pt 0.21005 0.78995 0.00000 1.00000
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