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Ba3Ge4Pt7

Alexandria ALEX

Alex-ID: agm005693024 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ge4Pt7
Alex-ID
agm005693024
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.66
ų
Cell a
4.4491
Å
Cell b
11.2647
Å
Cell c
8.6885
Å
α angle
62.78
°
β angle
75.17
°
γ angle
78.61
°

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
0.1617
eV/atom
Formation energy
-0.5699
eV/atom
Corrected total energy
-74.8321
eV
Raw total energy
-74.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1511
eV
DOS at Fermi level
5.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_44_spg12

Decomposition

BaGe3Pt5 BaGePt2 Ba(GePt)2

Computed at

2023-06-29 17:48:44.868218

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: agm005693024).

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 agm005693024
data_agm005693024
_cell_length_a     4.44905
_cell_length_b     11.26469
_cell_length_c     8.68847
_cell_angle_alpha  62.77653
_cell_angle_beta   75.16527
_cell_angle_gamma  78.61049
_cell_volume       372.66256
_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 0.31366 0.21135 0.16134 1.00000
  Ba2 Ba 0.68634 0.78865 0.83866 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.65880 0.46556 0.21684 1.00000
  Ge2 Ge 0.34120 0.53444 0.78316 1.00000
  Ge3 Ge 0.89769 0.85560 0.34903 1.00000
  Ge4 Ge 0.10231 0.14440 0.65097 1.00000
  Pt1 Pt 0.37239 0.74178 0.51343 1.00000
  Pt2 Pt 0.54934 0.07757 0.82374 1.00000
  Pt3 Pt 0.80781 0.46912 0.91527 1.00000
  Pt4 Pt 0.62761 0.25822 0.48657 1.00000
  Pt5 Pt 0.19219 0.53088 0.08473 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.45066 0.92243 0.17626 1.00000
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