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BeCu14Ge

Alexandria ALEX

Alex-ID: agm005807124 · Space group: Amm2 (#38)

Basic Information

Formula
BeCu14Ge
Alex-ID
agm005807124
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
191.10
ų
Cell a
5.0682
Å
Cell b
5.0682
Å
Cell c
8.3183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu14Ge
Be
1.00 · 6.3%
Cu
14.00 · 87.5%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
0.0751
eV/atom
Corrected total energy
-65.3811
eV
Raw total energy
-65.3811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.3708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

Be2Cu Cu Ge

Computed at

2023-07-18 14:58:48.213102

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: agm005807124).

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 agm005807124
data_agm005807124
_cell_length_a     5.06818
_cell_length_b     5.06818
_cell_length_c     8.31826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.57050
_cell_volume       191.10037
_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 0.55737 0.44263 0.50000 1.00000
  Cu1 Cu 0.19389 0.80611 0.00000 1.00000
  Cu2 Cu 0.69657 0.30343 0.00000 1.00000
  Cu3 Cu 0.05616 0.44100 0.50000 1.00000
  Cu4 Cu 0.19842 0.30586 0.00000 1.00000
  Cu5 Cu 0.55900 0.94384 0.50000 1.00000
  Cu6 Cu 0.69414 0.80158 0.00000 1.00000
  Cu7 Cu 0.38085 0.13549 0.74599 1.00000
  Cu8 Cu 0.38085 0.13549 0.25401 1.00000
  Cu9 Cu 0.86451 0.61915 0.74599 1.00000
  Cu10 Cu 0.86451 0.61915 0.25401 1.00000
  Cu11 Cu 0.37320 0.62680 0.74964 1.00000
  Cu12 Cu 0.37320 0.62680 0.25036 1.00000
  Cu13 Cu 0.87417 0.12583 0.75401 1.00000
  Cu14 Cu 0.87417 0.12583 0.24599 1.00000
  Ge1 Ge 0.05898 0.94102 0.50000 1.00000
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