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Ce6Ge7Br3

Alexandria ALEX

Alex-ID: agm008106978 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce6Ge7Br3
Alex-ID
agm008106978
Elements
3
Sites
32
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
816.10
ų
Cell a
4.1342
Å
Cell b
11.8119
Å
Cell c
16.7120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ge7Br3
Ce
12.00 · 37.5%
Ge
14.00 · 43.8%
Br
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.9692
eV/atom
Corrected total energy
-176.9022
eV
Raw total energy
-176.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
73.5076
Total magnetisation
10.1681
μB

Additional Information

Prototype ID

A3B6C7_0_spg59

Decomposition

Ce2GeBr2 Ce3Ge5 CeBr3

Computed at

2025-01-12 12:15:55

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: agm008106978).

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 agm008106978
data_agm008106978
_cell_length_a     4.13424
_cell_length_b     11.81193
_cell_length_c     16.71197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       816.10239
_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 0.15986 0.00000 1.00000
  Ce2 Ce 0.50000 0.84014 0.50000 1.00000
  Ce3 Ce 0.00000 0.13884 0.25878 1.00000
  Ce4 Ce 0.50000 0.86116 0.24122 1.00000
  Ce5 Ce 0.00000 0.13884 0.74122 1.00000
  Ce6 Ce 0.50000 0.86116 0.75878 1.00000
  Ce7 Ce 0.00000 0.44103 0.37889 1.00000
  Ce8 Ce 0.50000 0.55897 0.12111 1.00000
  Ce9 Ce 0.00000 0.44103 0.62111 1.00000
  Ce10 Ce 0.50000 0.55897 0.87889 1.00000
  Ce11 Ce 0.00000 0.14339 0.50000 1.00000
  Ce12 Ce 0.50000 0.85661 0.00000 1.00000
  Ge1 Ge 0.50000 0.36009 0.50000 1.00000
  Ge2 Ge 0.00000 0.63991 0.00000 1.00000
  Ge3 Ge 0.00000 0.90889 0.37372 1.00000
  Ge4 Ge 0.50000 0.09111 0.12628 1.00000
  Ge5 Ge 0.00000 0.90889 0.62628 1.00000
  Ge6 Ge 0.50000 0.09111 0.87372 1.00000
  Ge7 Ge 0.50000 0.25745 0.36621 1.00000
  Ge8 Ge 0.00000 0.74255 0.13379 1.00000
  Ge9 Ge 0.50000 0.25745 0.63379 1.00000
  Ge10 Ge 0.00000 0.74255 0.86621 1.00000
  Ge11 Ge 0.50000 0.04035 0.37923 1.00000
  Ge12 Ge 0.00000 0.95965 0.12077 1.00000
  Ge13 Ge 0.00000 0.95965 0.87923 1.00000
  Ge14 Ge 0.50000 0.04035 0.62077 1.00000
  Br1 Br 0.00000 0.38874 0.19268 1.00000
  Br2 Br 0.50000 0.61126 0.30732 1.00000
  Br3 Br 0.50000 0.36018 0.00000 1.00000
  Br4 Br 0.00000 0.63982 0.50000 1.00000
  Br5 Br 0.00000 0.38874 0.80732 1.00000
  Br6 Br 0.50000 0.61126 0.69268 1.00000
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