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Ac5GaGe2

Alexandria ALEX

Alex-ID: agm005907342 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac5GaGe2
Alex-ID
agm005907342
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
538.89
ų
Cell a
8.3986
Å
Cell b
8.3986
Å
Cell c
9.6766
Å
α angle
115.72
°
β angle
115.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5GaGe2
Ac
10.00 · 62.5%
Ga
2.00 · 12.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.5087
eV/atom
Corrected total energy
-73.7512
eV
Raw total energy
-73.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
12.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ac5Ga3 Ac4Ge3 Ac

Computed at

2023-08-25 07:52:30

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: agm005907342).

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 agm005907342
data_agm005907342
_cell_length_a     8.39860
_cell_length_b     8.39860
_cell_length_c     9.67658
_cell_angle_alpha  115.71949
_cell_angle_beta   115.71949
_cell_angle_gamma  90.00001
_cell_volume       538.89085
_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 0.52809 0.68349 0.71157 1.00000
  Ac2 Ac 0.81651 0.97191 0.28843 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.50000 0.50000 0.00000 1.00000
  Ac5 Ac 0.18349 0.02809 0.71157 1.00000
  Ac6 Ac 0.68349 0.18349 0.71157 1.00000
  Ac7 Ac 0.02809 0.52809 0.71157 1.00000
  Ac8 Ac 0.31651 0.81651 0.28843 1.00000
  Ac9 Ac 0.97191 0.47191 0.28843 1.00000
  Ac10 Ac 0.47191 0.31651 0.28843 1.00000
  Ga1 Ga 0.75000 0.75000 0.50000 1.00000
  Ga2 Ga 0.25000 0.25000 0.50000 1.00000
  Ge1 Ge 0.12439 0.37561 0.00000 1.00000
  Ge2 Ge 0.62439 0.12439 1.00000 1.00000
  Ge3 Ge 0.37561 0.87561 0.00000 1.00000
  Ge4 Ge 0.87561 0.62439 1.00000 1.00000
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