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Y2BeCo2

Alexandria ALEX

Alex-ID: agm003400524 · Space group: C2/c (#15)

Basic Information

Formula
Y2BeCo2
Alex-ID
agm003400524
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.42
ų
Cell a
5.2749
Å
Cell b
5.4444
Å
Cell c
7.0048
Å
α angle
101.42
°
β angle
90.00
°
γ angle
118.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BeCo2
Y
4.00 · 40.0%
Be
2.00 · 20.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-63.5058
eV
Raw total energy
-63.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
7.1374
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

Y5Co2 Be4Co3 YCo

Computed at

2022-02-09 19:34:38.749239

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: agm003400524).

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 agm003400524
data_agm003400524
_cell_length_a     5.27491
_cell_length_b     5.44439
_cell_length_c     7.00478
_cell_angle_alpha  101.42140
_cell_angle_beta   90.00000
_cell_angle_gamma  118.97548
_cell_volume       171.41935
_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 0.51905 0.29860 0.15027 1.00000
  Y2 Y 0.22044 0.70140 0.34973 1.00000
  Y3 Y 0.48095 0.70140 0.84973 1.00000
  Y4 Y 0.77956 0.29860 0.65027 1.00000
  Be1 Be 0.89400 0.00000 0.25000 1.00000
  Be2 Be 0.10600 1.00000 0.75000 1.00000
  Co1 Co 0.74995 0.75154 0.49253 1.00000
  Co2 Co 0.99842 0.24846 0.00747 1.00000
  Co3 Co 0.25005 0.24846 0.50747 1.00000
  Co4 Co 0.00158 0.75154 0.99253 1.00000
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