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Gd(Ge3Os2)2

Alexandria ALEX

Alex-ID: agm077789736 · Space group: I-42m (#121)

Basic Information

Formula
Gd(Ge3Os2)2
Alex-ID
agm077789736
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.52
ų
Cell a
6.5596
Å
Cell b
6.5596
Å
Cell c
6.5596
Å
α angle
120.02
°
β angle
120.02
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(Ge3Os2)2
Gd
1.00 · 9.1%
Ge
6.00 · 54.5%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-89.1970
eV
Raw total energy
-89.1970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.7907
Total magnetisation
6.9378
μB

Additional Information

Prototype ID

AB4C6_80_spg8

Decomposition

Ge2Os GdGe3Os Os

Computed at

2025-01-09 13:54:28

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: agm077789736).

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 agm077789736
data_agm077789736
_cell_length_a     6.55959
_cell_length_b     6.55959
_cell_length_c     6.55959
_cell_angle_alpha  120.01999
_cell_angle_beta   120.01999
_cell_angle_gamma  89.96538
_cell_volume       199.51874
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.11853 0.11853 0.64030 1.00000
  Ge2 Ge 0.88147 0.52177 1.00000 1.00000
  Ge3 Ge 0.47823 0.47823 0.35970 1.00000
  Ge4 Ge 0.52177 0.88147 1.00000 1.00000
  Ge5 Ge 0.00000 0.50000 0.50000 1.00000
  Ge6 Ge 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.41361 0.41361 0.65555 1.00000
  Os2 Os 0.58639 0.24194 0.00000 1.00000
  Os3 Os 0.75806 0.75806 0.34445 1.00000
  Os4 Os 0.24194 0.58639 0.00000 1.00000
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