Navigation

HEAS Data Platform · Materials Science Database

Y2BeCo3

Alexandria ALEX

Alex-ID: agm034406576 · Space group: Fmmm (#69)

Basic Information

Formula
Y2BeCo3
Alex-ID
agm034406576
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
202.17
ų
Cell a
7.7160
Å
Cell b
7.5916
Å
Cell c
5.5523
Å
α angle
69.93
°
β angle
67.54
°
γ angle
42.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BeCo3
Y
4.00 · 33.3%
Be
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-77.8281
eV
Raw total energy
-77.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.6521
Total magnetisation
3.5217
μB

Additional Information

Prototype ID

AB2C3_22_spg69

Decomposition

BeCo YCo

Computed at

2025-04-13 12:56:46

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: agm034406576).

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 agm034406576
data_agm034406576
_cell_length_a     7.71600
_cell_length_b     7.59156
_cell_length_c     5.55233
_cell_angle_alpha  69.93446
_cell_angle_beta   67.54081
_cell_angle_gamma  42.52473
_cell_volume       202.16735
_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 0.75000 0.75000 0.75000 1.00000
  Y2 Y 0.74831 0.25169 0.74831 1.00000
  Y3 Y 0.25000 0.25000 0.25000 1.00000
  Y4 Y 0.25169 0.74831 0.25169 1.00000
  Be1 Be 0.33340 0.33340 0.66660 1.00000
  Be2 Be 0.66660 0.66660 0.33340 1.00000
  Co1 Co 0.16779 0.66360 0.83221 1.00000
  Co2 Co 0.33640 0.83221 0.66360 1.00000
  Co3 Co 0.83221 0.33640 0.16779 1.00000
  Co4 Co 0.66360 0.16779 0.33640 1.00000
  Co5 Co 0.83177 0.83177 0.16823 1.00000
  Co6 Co 0.16823 0.16823 0.83177 1.00000
Get direct link