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CaGa8GePt4

Alexandria ALEX

Alex-ID: agm018359166 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaGa8GePt4
Alex-ID
agm018359166
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
524.26
ų
Cell a
14.9009
Å
Cell b
14.9009
Å
Cell c
14.9009
Å
α angle
156.53
°
β angle
156.53
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa8GePt4
Ca
2.00 · 7.1%
Ga
16.00 · 57.1%
Ge
2.00 · 7.1%
Pt
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6155
eV/atom
Corrected total energy
-127.6474
eV
Raw total energy
-127.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
12.3699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

CaGa8GePt4

Computed at

2024-10-12 05:51:38.772684

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: agm018359166).

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 agm018359166
data_agm018359166
_cell_length_a     14.90089
_cell_length_b     14.90089
_cell_length_c     14.90089
_cell_angle_alpha  156.53103
_cell_angle_beta   156.53103
_cell_angle_gamma  33.43080
_cell_volume       524.26208
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.09107 0.59835 0.00000 1.00000
  Ga2 Ga 0.90893 0.40165 0.00000 1.00000
  Ga3 Ga 0.59835 0.09107 0.00000 1.00000
  Ga4 Ga 0.09107 0.09107 0.49272 1.00000
  Ga5 Ga 0.40165 0.40165 0.49272 1.00000
  Ga6 Ga 0.40165 0.90893 0.00000 1.00000
  Ga7 Ga 0.90893 0.90893 0.50728 1.00000
  Ga8 Ga 0.59835 0.59835 0.50728 1.00000
  Ga9 Ga 0.19913 0.69619 0.00000 1.00000
  Ga10 Ga 0.80087 0.30381 0.00000 1.00000
  Ga11 Ga 0.69619 0.19913 0.00000 1.00000
  Ga12 Ga 0.19913 0.19913 0.50294 1.00000
  Ga13 Ga 0.30381 0.30381 0.50294 1.00000
  Ga14 Ga 0.30381 0.80087 0.00000 1.00000
  Ga15 Ga 0.80087 0.80087 0.49706 1.00000
  Ga16 Ga 0.69619 0.69619 0.49706 1.00000
  Ge1 Ge 0.70900 0.70900 0.00000 1.00000
  Ge2 Ge 0.29100 0.29100 0.00000 1.00000
  Pt1 Pt 0.79449 0.79449 0.00000 1.00000
  Pt2 Pt 0.20551 0.20551 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.39572 0.89572 0.50000 1.00000
  Pt5 Pt 0.60428 0.10428 0.50000 1.00000
  Pt6 Pt 0.89572 0.39572 0.50000 1.00000
  Pt7 Pt 0.10428 0.60428 0.50000 1.00000
  Pt8 Pt 0.50000 0.50000 0.00000 1.00000
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