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DyPaCo2

Alexandria ALEX

Alex-ID: agm005599643 · Space group: P2_1/m (#11)

Basic Information

Formula
DyPaCo2
Alex-ID
agm005599643
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
149.91
ų
Cell a
4.2912
Å
Cell b
5.1708
Å
Cell c
7.1559
Å
α angle
109.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaCo2
Dy
2.00 · 25.0%
Pa
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-59.6669
eV
Raw total energy
-59.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.3584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

DyPaCo2

Computed at

2023-07-11 22:28:15.845144

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: agm005599643).

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 agm005599643
data_agm005599643
_cell_length_a     4.29121
_cell_length_b     5.17085
_cell_length_c     7.15591
_cell_angle_alpha  109.24918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.90680
_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 0.25000 0.25887 0.06474 1.00000
  Dy2 Dy 0.75000 0.74113 0.93526 1.00000
  Pa1 Pa 0.75000 0.70033 0.41241 1.00000
  Pa2 Pa 0.25000 0.29967 0.58759 1.00000
  Co1 Co 0.25000 0.83765 0.26421 1.00000
  Co2 Co 0.75000 0.16235 0.73579 1.00000
  Co3 Co 0.75000 0.19047 0.35215 1.00000
  Co4 Co 0.25000 0.80953 0.64785 1.00000
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