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Ca2Ge2Os

Alexandria ALEX

Alex-ID: agm002914239 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Ge2Os
Alex-ID
agm002914239
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.72
ų
Cell a
4.0291
Å
Cell b
4.0291
Å
Cell c
6.9391
Å
α angle
73.12
°
β angle
73.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ge2Os
Ge
2.00 · 40.0%
Os
1.00 · 20.0%
Ca
2.00 · 40.0%

Energy & Stability

Energy above hull
1.2246
eV/atom
Formation energy
0.6920
eV/atom
Corrected total energy
-21.0086
eV
Raw total energy
-21.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.7067
Total magnetisation
0.3897
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CaGe Os

Computed at

2016-12-09 03:10:23

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: agm002914239).

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 agm002914239
data_agm002914239
_cell_length_a     4.02912
_cell_length_b     4.02912
_cell_length_c     6.93913
_cell_angle_alpha  73.12294
_cell_angle_beta   73.12294
_cell_angle_gamma  90.00000
_cell_volume       102.71605
_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
  Ge1 Ge 0.41059 0.41059 0.17881 1.00000
  Ge2 Ge 0.58941 0.58941 0.82119 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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