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CeSn2(GeOs)4

Alexandria ALEX

Alex-ID: agm020221997 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CeSn2(GeOs)4
Alex-ID
agm020221997
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
212.69
ų
Cell a
6.6286
Å
Cell b
6.6286
Å
Cell c
6.6286
Å
α angle
117.64
°
β angle
117.64
°
γ angle
94.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSn2(GeOs)4
Ce
1.00 · 9.1%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.1976
eV/atom
Corrected total energy
-79.5018
eV
Raw total energy
-79.5017
eV

Electronic Structure

Indirect band gap
0.1132
eV
Direct band gap
0.1346
eV
DOS at Fermi level
3.4944
Total magnetisation
0.1227
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

CeSn3 Ce(Ge3Os2)2 Os Ge2Os

Computed at

2024-11-07 11:21:12.102830

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: agm020221997).

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 agm020221997
data_agm020221997
_cell_length_a     6.62859
_cell_length_b     6.62859
_cell_length_c     6.62859
_cell_angle_alpha  117.63853
_cell_angle_beta   117.63853
_cell_angle_gamma  94.14129
_cell_volume       212.69397
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.12028 0.12028 0.63693 1.00000
  Ge2 Ge 0.48335 0.48335 0.36307 1.00000
  Ge3 Ge 0.51665 0.87972 0.00000 1.00000
  Ge4 Ge 0.87972 0.51665 0.00000 1.00000
  Os1 Os 0.56855 0.24386 0.00000 1.00000
  Os2 Os 0.24386 0.56855 0.00000 1.00000
  Os3 Os 0.75614 0.75614 0.32469 1.00000
  Os4 Os 0.43145 0.43145 0.67531 1.00000
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