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Ac6GeTe3P2

Alexandria ALEX

Alex-ID: agm004595370 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6GeTe3P2
Alex-ID
agm004595370
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.75
ų
Cell a
7.9169
Å
Cell b
7.9169
Å
Cell c
8.1696
Å
α angle
99.28
°
β angle
99.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6GeTe3P2
Ac
6.00 · 50.0%
Ge
1.00 · 8.3%
Te
3.00 · 25.0%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4552
eV/atom
Corrected total energy
-66.9746
eV
Raw total energy
-66.9746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
3.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac6GeTe3P2

Computed at

2022-06-28 17:19:34.873707

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: agm004595370).

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 agm004595370
data_agm004595370
_cell_length_a     7.91692
_cell_length_b     7.91692
_cell_length_c     8.16961
_cell_angle_alpha  99.28030
_cell_angle_beta   99.28030
_cell_angle_gamma  120.00126
_cell_volume       419.74516
_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 0.92654 0.59027 0.77952 1.00000
  Ac2 Ac 0.73678 0.73678 0.21966 1.00000
  Ac3 Ac 0.07346 0.40973 0.22048 1.00000
  Ac4 Ac 0.59027 0.92654 0.77952 1.00000
  Ac5 Ac 0.26322 0.26322 0.78034 1.00000
  Ac6 Ac 0.40973 0.07346 0.22048 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16566 0.83434 0.50000 1.00000
  Te2 Te 0.83434 0.16566 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33326 0.66674 0.00000 1.00000
  P2 P 0.66674 0.33326 0.00000 1.00000
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