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Ce2GeBr2

Alexandria ALEX

Alex-ID: agm002214747 · Space group: R-3m (#166)

Basic Information

Formula
Ce2GeBr2
Alex-ID
agm002214747
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.48
ų
Cell a
4.2614
Å
Cell b
4.2614
Å
Cell c
10.7480
Å
α angle
78.52
°
β angle
78.51
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GeBr2
Ge
1.00 · 20.0%
Br
2.00 · 40.0%
Ce
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3402
eV/atom
Corrected total energy
-26.5321
eV
Raw total energy
-26.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
13.5886
Total magnetisation
1.9684
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Ce2GeBr2

Computed at

2018-06-26 04:38:45

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: agm002214747).

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 agm002214747
data_agm002214747
_cell_length_a     4.26138
_cell_length_b     4.26140
_cell_length_c     10.74800
_cell_angle_alpha  78.51761
_cell_angle_beta   78.51265
_cell_angle_gamma  59.98971
_cell_volume       164.48443
_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 0.00003 0.99999 0.99994 1.00000
  Br1 Br 0.22225 0.22244 0.33176 1.00000
  Br2 Br 0.77771 0.77761 0.66828 1.00000
  Ce1 Ce 0.61298 0.61303 0.16032 1.00000
  Ce2 Ce 0.38705 0.38697 0.83961 1.00000
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