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Ba3Ge4Pt7

Alexandria ALEX

Alex-ID: agm009537043 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ge4Pt7
Alex-ID
agm009537043
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.88
ų
Cell a
8.8066
Å
Cell b
8.8066
Å
Cell c
10.9309
Å
α angle
53.02
°
β angle
53.02
°
γ angle
27.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ge4Pt7
Ba
3.00 · 21.4%
Ge
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.6194
eV/atom
Corrected total energy
-75.5257
eV
Raw total energy
-75.5256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

BaGe3Pt5 BaGePt2 Ba(GePt)2

Computed at

2024-03-15 02:03:24.027736

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: agm009537043).

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 agm009537043
data_agm009537043
_cell_length_a     8.80656
_cell_length_b     8.80656
_cell_length_c     10.93087
_cell_angle_alpha  53.02375
_cell_angle_beta   53.02375
_cell_angle_gamma  27.95776
_cell_volume       311.88389
_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 0.69961 0.69961 0.79981 1.00000
  Ba2 Ba 0.30039 0.30039 0.20019 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.32667 0.32667 0.49108 1.00000
  Ge2 Ge 0.67333 0.67333 0.50892 1.00000
  Ge3 Ge 0.10923 0.10923 0.10370 1.00000
  Ge4 Ge 0.89077 0.89077 0.89630 1.00000
  Pt1 Pt 0.69500 0.69500 0.10386 1.00000
  Pt2 Pt 0.49692 0.49692 0.80986 1.00000
  Pt3 Pt 0.12995 0.12995 0.65596 1.00000
  Pt4 Pt 0.30500 0.30500 0.89614 1.00000
  Pt5 Pt 0.87005 0.87005 0.34404 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50308 0.50308 0.19014 1.00000
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