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BeCdGe

Alexandria ALEX

Alex-ID: agm003043859 · Space group: R3m (#160)

Basic Information

Formula
BeCdGe
Alex-ID
agm003043859
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
107.06
ų
Cell a
3.6136
Å
Cell b
3.6236
Å
Cell c
9.7012
Å
α angle
90.00
°
β angle
101.30
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCdGe
Be
2.00 · 33.3%
Ge
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
0.2608
eV/atom
Corrected total energy
-16.9697
eV
Raw total energy
-16.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
1.8698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1425_spg160

Decomposition

Be Cd Ge

Computed at

2015-04-26 19:58:40

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: agm003043859).

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 agm003043859
data_agm003043859
_cell_length_a     3.61360
_cell_length_b     3.62364
_cell_length_c     9.70117
_cell_angle_alpha  90.00267
_cell_angle_beta   101.30165
_cell_angle_gamma  120.08729
_cell_volume       107.05784
_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
  Be1 Be 0.95691 0.53583 0.88153 1.00000
  Be2 Be 0.33774 0.22611 0.95011 1.00000
  Ge1 Ge 0.17279 0.14333 0.71250 1.00000
  Ge2 Ge 0.73131 0.92281 0.03836 1.00000
  Cd1 Cd 0.54012 0.32716 0.26481 1.00000
  Cd2 Cd 0.35995 0.73715 0.49783 1.00000
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