Navigation

HEAS Data Platform · Materials Science Database

Ac2Ge4Os

Alexandria ALEX

Alex-ID: agm003440239 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Ge4Os
Alex-ID
agm003440239
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.55
ų
Cell a
6.5289
Å
Cell b
6.5289
Å
Cell c
6.0234
Å
α angle
117.46
°
β angle
117.46
°
γ angle
98.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge4Os
Ac
2.00 · 28.6%
Ge
4.00 · 57.1%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
-0.3058
eV/atom
Corrected total energy
-40.0567
eV
Raw total energy
-40.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
4.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_958_spg69

Decomposition

Ac3Ge5 AcGe3Os Os

Computed at

2022-02-28 18:39:41.135115

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: agm003440239).

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 agm003440239
data_agm003440239
_cell_length_a     6.52892
_cell_length_b     6.52892
_cell_length_c     6.02336
_cell_angle_alpha  117.46215
_cell_angle_beta   117.46215
_cell_angle_gamma  98.57450
_cell_volume       179.54839
_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 0.24994 0.75006 0.50000 1.00000
  Ac2 Ac 0.74994 0.25006 0.50000 1.00000
  Ge1 Ge 0.71094 0.71111 1.00000 1.00000
  Ge2 Ge 0.28889 0.28906 0.00000 1.00000
  Ge3 Ge 0.28875 0.28901 0.57776 1.00000
  Ge4 Ge 0.71099 0.71125 0.42224 1.00000
  Os1 Os 0.00037 0.99963 0.00000 1.00000
Get direct link