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Dy3BeCo3

Alexandria ALEX

Alex-ID: agm005946292 · Space group: C2/m (#12)

Basic Information

Formula
Dy3BeCo3
Alex-ID
agm005946292
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.90
ų
Cell a
3.9635
Å
Cell b
5.4979
Å
Cell c
12.5036
Å
α angle
85.79
°
β angle
80.88
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3BeCo3
Dy
6.00 · 42.9%
Be
2.00 · 14.3%
Co
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-80.3135
eV
Raw total energy
-80.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
11.7931
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

Be4Co3 Dy5Co2 DyCo

Computed at

2023-08-04 17:13:52.091141

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: agm005946292).

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 agm005946292
data_agm005946292
_cell_length_a     3.96350
_cell_length_b     5.49794
_cell_length_c     12.50365
_cell_angle_alpha  85.78875
_cell_angle_beta   80.88053
_cell_angle_gamma  68.87197
_cell_volume       250.90002
_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
  Dy1 Dy 0.53288 0.31923 0.61500 1.00000
  Dy2 Dy 0.46712 0.68077 0.38500 1.00000
  Dy3 Dy 0.24885 0.26882 0.23349 1.00000
  Dy4 Dy 0.75115 0.73118 0.76651 1.00000
  Dy5 Dy 0.39384 0.29029 0.92203 1.00000
  Dy6 Dy 0.60616 0.70971 0.07797 1.00000
  Be1 Be 0.75601 0.08918 0.39879 1.00000
  Be2 Be 0.24399 0.91082 0.60121 1.00000
  Co1 Co 0.83183 0.80127 0.53508 1.00000
  Co2 Co 0.16817 0.19873 0.46492 1.00000
  Co3 Co 0.10025 0.87968 0.91982 1.00000
  Co4 Co 0.89975 0.12032 0.08018 1.00000
  Co5 Co 0.94634 0.87025 0.23708 1.00000
  Co6 Co 0.05366 0.12975 0.76292 1.00000
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