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Y2Be12Co5

Alexandria ALEX

Alex-ID: agm005676774 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Be12Co5
Alex-ID
agm005676774
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.61
ų
Cell a
5.9590
Å
Cell b
5.9590
Å
Cell c
5.9590
Å
α angle
83.33
°
β angle
83.33
°
γ angle
83.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Be12Co5
Y
2.00 · 10.5%
Be
12.00 · 63.2%
Co
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-97.2566
eV
Raw total energy
-97.2566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.8092
Total magnetisation
3.3075
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

YBe13 Y3Co Be2Co

Computed at

2023-06-23 01:38:24.893390

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: agm005676774).

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 agm005676774
data_agm005676774
_cell_length_a     5.95897
_cell_length_b     5.95897
_cell_length_c     5.95897
_cell_angle_alpha  83.32729
_cell_angle_beta   83.32728
_cell_angle_gamma  83.32728
_cell_volume       207.60784
_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
  Y1 Y 0.65976 0.65976 0.65976 1.00000
  Y2 Y 0.34024 0.34024 0.34024 1.00000
  Be1 Be 0.27602 0.72398 0.00000 1.00000
  Be2 Be 0.72398 0.00000 0.27602 1.00000
  Be3 Be 1.00000 0.27602 0.72398 1.00000
  Be4 Be 0.72398 0.27602 1.00000 1.00000
  Be5 Be 0.27602 1.00000 0.72398 1.00000
  Be6 Be 0.00000 0.72398 0.27602 1.00000
  Be7 Be 0.33429 0.33429 0.85257 1.00000
  Be8 Be 0.33429 0.85257 0.33429 1.00000
  Be9 Be 0.85257 0.33429 0.33429 1.00000
  Be10 Be 0.66571 0.14743 0.66571 1.00000
  Be11 Be 0.66571 0.66571 0.14743 1.00000
  Be12 Be 0.14743 0.66571 0.66571 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.90243 0.90243 0.90243 1.00000
  Co5 Co 0.09757 0.09757 0.09757 1.00000
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