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Ac2GeTe5

Alexandria ALEX

Alex-ID: agm003468232 · Space group: P1 (#1)

Basic Information

Formula
Ac2GeTe5
Alex-ID
agm003468232
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.30
ų
Cell a
8.5583
Å
Cell b
8.1645
Å
Cell c
8.8531
Å
α angle
122.51
°
β angle
136.36
°
γ angle
85.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GeTe5
Ac
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.9172
eV/atom
Corrected total energy
-35.8801
eV
Raw total energy
-35.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1067
eV
DOS at Fermi level
1.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_558_spg1

Decomposition

GeTe AcTe2

Computed at

2023-03-25 20:07:50.803351

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: agm003468232).

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 agm003468232
data_agm003468232
_cell_length_a     8.55834
_cell_length_b     8.16454
_cell_length_c     8.85313
_cell_angle_alpha  122.50644
_cell_angle_beta   136.36056
_cell_angle_gamma  85.96686
_cell_volume       301.30277
_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 0.23130 0.79390 0.58872 1.00000
  Ac2 Ac 0.72357 0.25299 0.57446 1.00000
  Ge1 Ge 0.03619 0.03054 0.05850 1.00000
  Te1 Te 0.72670 0.23104 0.94011 1.00000
  Te2 Te 0.30663 0.27457 0.03451 1.00000
  Te3 Te 0.76572 0.73589 0.96875 1.00000
  Te4 Te 0.22445 0.69491 0.90915 1.00000
  Te5 Te 0.76245 0.76317 0.47982 1.00000
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