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BaGePt3

Alexandria ALEX

Alex-ID: agm017687262 · Space group: Imma (#74)

Basic Information

Formula
BaGePt3
Alex-ID
agm017687262
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
224.93
ų
Cell a
6.9138
Å
Cell b
6.9138
Å
Cell c
6.9138
Å
α angle
130.92
°
β angle
106.73
°
γ angle
93.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGePt3
Ba
2.00 · 20.0%
Ge
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.6484
eV/atom
Corrected total energy
-56.0927
eV
Raw total energy
-56.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
2.4252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_368_spg9

Decomposition

BaGe3Pt5 BaGePt2 BaPt3

Computed at

2024-09-13 16:29:58.259652

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: agm017687262).

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 agm017687262
data_agm017687262
_cell_length_a     6.91378
_cell_length_b     6.91378
_cell_length_c     6.91378
_cell_angle_alpha  130.92409
_cell_angle_beta   106.73221
_cell_angle_gamma  93.27007
_cell_volume       224.93217
_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 0.18949 0.75000 0.43949 1.00000
  Ba2 Ba 0.81051 0.25000 0.56051 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36663 0.25000 0.11663 1.00000
  Pt2 Pt 0.71520 0.21520 0.00000 1.00000
  Pt3 Pt 0.71520 0.71520 0.50000 1.00000
  Pt4 Pt 0.28480 0.28480 0.50000 1.00000
  Pt5 Pt 0.28480 0.78480 0.00000 1.00000
  Pt6 Pt 0.63337 0.75000 0.88337 1.00000
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