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Ce3(BeGe2)2

Alexandria ALEX

Alex-ID: agm003337726 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(BeGe2)2
Alex-ID
agm003337726
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.60
ų
Cell a
4.1088
Å
Cell b
5.8977
Å
Cell c
8.3505
Å
α angle
110.76
°
β angle
90.00
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(BeGe2)2
Ce
3.00 · 33.3%
Be
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.5458
eV/atom
Corrected total energy
-48.6356
eV
Raw total energy
-48.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.7200
Total magnetisation
2.2379
μB

Additional Information

Prototype ID

A2B3C4_299_spg12

Decomposition

Ce3(BeGe2)2

Computed at

2022-01-27 00:42:09.085690

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: agm003337726).

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 agm003337726
data_agm003337726
_cell_length_a     4.10882
_cell_length_b     5.89767
_cell_length_c     8.35046
_cell_angle_alpha  110.75518
_cell_angle_beta   90.00000
_cell_angle_gamma  110.38601
_cell_volume       175.60102
_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 0.60911 0.21823 0.67131 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.39089 0.78177 0.32869 1.00000
  Be1 Be 0.68300 0.36601 0.32580 1.00000
  Be2 Be 0.31700 0.63399 0.67420 1.00000
  Ge1 Ge 0.71962 0.43924 0.06883 1.00000
  Ge2 Ge 0.28038 0.56076 0.93117 1.00000
  Ge3 Ge 0.88149 0.76298 0.60208 1.00000
  Ge4 Ge 0.11851 0.23702 0.39792 1.00000
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