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Ce3Ge2Os3

Alexandria ALEX

Alex-ID: agm009872012 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Ge2Os3
Alex-ID
agm009872012
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.40
ų
Cell a
5.7050
Å
Cell b
5.7050
Å
Cell c
14.7072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ge2Os3
Ce
6.00 · 37.5%
Ge
4.00 · 25.0%
Os
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.3573
eV/atom
Corrected total energy
-127.1686
eV
Raw total energy
-127.1686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
23.7165
Total magnetisation
1.1504
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

Ce3(GeOs)2 Ce4Ge6Os7 CeOs2

Computed at

2024-03-15 02:35:23.010507

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: agm009872012).

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 agm009872012
data_agm009872012
_cell_length_a     5.70502
_cell_length_b     5.70502
_cell_length_c     14.70719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.51686
_cell_volume       329.39835
_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
  Ce1 Ce 0.08981 0.91019 0.88343 1.00000
  Ce2 Ce 0.91019 0.08981 0.38343 1.00000
  Ce3 Ce 0.08981 0.91019 0.61657 1.00000
  Ce4 Ce 0.91019 0.08981 0.11657 1.00000
  Ce5 Ce 0.36927 0.63073 0.75000 1.00000
  Ce6 Ce 0.63073 0.36927 0.25000 1.00000
  Ge1 Ge 0.20400 0.79600 0.40303 1.00000
  Ge2 Ge 0.79600 0.20400 0.90303 1.00000
  Ge3 Ge 0.20400 0.79600 0.09697 1.00000
  Ge4 Ge 0.79600 0.20400 0.59697 1.00000
  Os1 Os 0.39152 0.60848 0.97528 1.00000
  Os2 Os 0.60848 0.39152 0.47528 1.00000
  Os3 Os 0.39152 0.60848 0.52472 1.00000
  Os4 Os 0.60848 0.39152 0.02472 1.00000
  Os5 Os 0.66560 0.33440 0.75000 1.00000
  Os6 Os 0.33440 0.66560 0.25000 1.00000
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