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CaAl8GePt4

Alexandria ALEX

Alex-ID: agm018447367 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
CaAl8GePt4
Alex-ID
agm018447367
Elements
4
Sites
14
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
254.66
ų
Cell a
4.1730
Å
Cell b
4.1730
Å
Cell c
14.6241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl8GePt4
Ca
1.00 · 7.1%
Al
8.00 · 57.1%
Ge
1.00 · 7.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.8521
eV/atom
Corrected total energy
-72.8646
eV
Raw total energy
-72.8646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.6095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_28_spg99

Decomposition

CaAl8GePt4

Computed at

2024-09-25 12:02:36.487164

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: agm018447367).

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 agm018447367
data_agm018447367
_cell_length_a     4.17298
_cell_length_b     4.17298
_cell_length_c     14.62413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.66141
_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 0.00000 0.00000 0.99846 1.00000
  Al1 Al 0.50000 0.00000 0.80881 1.00000
  Al2 Al 0.00000 0.50000 0.80881 1.00000
  Al3 Al 0.50000 0.00000 0.19518 1.00000
  Al4 Al 0.00000 0.50000 0.19518 1.00000
  Al5 Al 0.50000 0.00000 0.60473 1.00000
  Al6 Al 0.00000 0.50000 0.60473 1.00000
  Al7 Al 0.50000 0.00000 0.39784 1.00000
  Al8 Al 0.00000 0.50000 0.39784 1.00000
  Ge1 Ge 0.50000 0.50000 0.08071 1.00000
  Pt1 Pt 0.50000 0.50000 0.50199 1.00000
  Pt2 Pt 0.00000 0.00000 0.70610 1.00000
  Pt3 Pt 0.00000 0.00000 0.29285 1.00000
  Pt4 Pt 0.50000 0.50000 0.90675 1.00000
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