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Ac2GeSe

Alexandria ALEX

Alex-ID: agm005669929 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ac2GeSe
Alex-ID
agm005669929
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
266.99
ų
Cell a
6.4122
Å
Cell b
6.4122
Å
Cell c
7.9196
Å
α angle
66.12
°
β angle
66.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GeSe
Ac
4.00 · 50.0%
Ge
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3830
eV/atom
Corrected total energy
-43.7135
eV
Raw total energy
-43.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Ac2GeSe

Computed at

2023-07-14 15:52:44.554067

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: agm005669929).

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 agm005669929
data_agm005669929
_cell_length_a     6.41216
_cell_length_b     6.41216
_cell_length_c     7.91964
_cell_angle_alpha  66.12257
_cell_angle_beta   66.12256
_cell_angle_gamma  90.00257
_cell_volume       266.98804
_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 0.12924 0.87899 0.74182 1.00000
  Ac2 Ac 0.87076 0.12101 0.25818 1.00000
  Ac3 Ac 0.62101 0.37076 0.75818 1.00000
  Ac4 Ac 0.37899 0.62924 0.24182 1.00000
  Ge1 Ge 0.62522 0.87478 0.75000 1.00000
  Ge2 Ge 0.37478 0.12522 0.25000 1.00000
  Se1 Se 0.12511 0.37489 0.75000 1.00000
  Se2 Se 0.87489 0.62511 0.25000 1.00000
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