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AcGePt

Alexandria ALEX

Alex-ID: agm014744208 · Space group: P2_13 (#198)

Basic Information

Formula
AcGePt
Alex-ID
agm014744208
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
303.02
ų
Cell a
6.7167
Å
Cell b
6.7167
Å
Cell c
6.7167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGePt
Ac
4.00 · 33.3%
Ge
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.9783
eV/atom
Corrected total energy
-70.9950
eV
Raw total energy
-70.9949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

AcGePt

Computed at

2024-10-12 18:36:03.115058

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: agm014744208).

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 agm014744208
data_agm014744208
_cell_length_a     6.71675
_cell_length_b     6.71675
_cell_length_c     6.71675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.02383
_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
  Ac1 Ac 0.10695 0.10695 0.10695 1.00000
  Ac2 Ac 0.60695 0.39305 0.89305 1.00000
  Ac3 Ac 0.39305 0.89305 0.60695 1.00000
  Ac4 Ac 0.89305 0.60695 0.39305 1.00000
  Ge1 Ge 0.32395 0.67605 0.17605 1.00000
  Ge2 Ge 0.17605 0.32395 0.67605 1.00000
  Ge3 Ge 0.67605 0.17605 0.32395 1.00000
  Ge4 Ge 0.82395 0.82395 0.82395 1.00000
  Pt1 Pt 0.42281 0.42281 0.42281 1.00000
  Pt2 Pt 0.07719 0.57719 0.92281 1.00000
  Pt3 Pt 0.92281 0.07719 0.57719 1.00000
  Pt4 Pt 0.57719 0.92281 0.07719 1.00000
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