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Ac4Ge2SeCl

Alexandria ALEX

Alex-ID: agm004850263 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4Ge2SeCl
Alex-ID
agm004850263
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.82
ų
Cell a
6.3955
Å
Cell b
6.3954
Å
Cell c
7.7978
Å
α angle
114.21
°
β angle
114.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ge2SeCl
Ac
4.00 · 50.0%
Ge
2.00 · 25.0%
Se
1.00 · 12.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.3692
eV/atom
Corrected total energy
-41.3664
eV
Raw total energy
-41.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Ac3GeSe2 Ac2GeCl2 Ac4Ge3 Ac

Computed at

2023-01-21 23:13:01.819405

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: agm004850263).

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 agm004850263
data_agm004850263
_cell_length_a     6.39547
_cell_length_b     6.39540
_cell_length_c     7.79777
_cell_angle_alpha  114.21274
_cell_angle_beta   114.21143
_cell_angle_gamma  90.00165
_cell_volume       259.81508
_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 0.93712 0.43707 1.00000 1.00000
  Ac2 Ac 0.43707 0.93712 1.00000 1.00000
  Ac3 Ac 0.18380 0.18380 0.49318 1.00000
  Ac4 Ac 0.69063 0.69062 0.50683 1.00000
  Ge1 Ge 0.18723 0.68724 0.50000 1.00000
  Ge2 Ge 0.68723 0.18723 0.50000 1.00000
  Se1 Se 0.93706 0.93706 0.00000 1.00000
  Cl1 Cl 0.43718 0.43718 0.00000 1.00000
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