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DyPaCo

Alexandria ALEX

Alex-ID: agm005646089 · Space group: P2_1/c (#14)

Basic Information

Formula
DyPaCo
Alex-ID
agm005646089
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
264.75
ų
Cell a
5.9274
Å
Cell b
6.8564
Å
Cell c
6.7636
Å
α angle
105.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaCo
Dy
4.00 · 33.3%
Pa
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-87.5226
eV
Raw total energy
-87.5226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
15.8435
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

PaCo Dy

Computed at

2023-06-17 05:47:15.535516

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: agm005646089).

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 agm005646089
data_agm005646089
_cell_length_a     5.92738
_cell_length_b     6.85640
_cell_length_c     6.76363
_cell_angle_alpha  105.60009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.75143
_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 0.85704 0.35134 0.13992 1.00000
  Dy2 Dy 0.35704 0.64866 0.36008 1.00000
  Dy3 Dy 0.14296 0.64866 0.86008 1.00000
  Dy4 Dy 0.64296 0.35134 0.63992 1.00000
  Pa1 Pa 0.85019 0.90660 0.31067 1.00000
  Pa2 Pa 0.35019 0.09340 0.18933 1.00000
  Pa3 Pa 0.14981 0.09340 0.68933 1.00000
  Pa4 Pa 0.64981 0.90660 0.81067 1.00000
  Co1 Co 0.13172 0.32835 0.48671 1.00000
  Co2 Co 0.63172 0.67165 0.01329 1.00000
  Co3 Co 0.86828 0.67165 0.51329 1.00000
  Co4 Co 0.36828 0.32835 0.98671 1.00000
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