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Dy2AlCo7P3

Alexandria ALEX

Alex-ID: agm020013668 · Space group: I-4m2 (#119)

Basic Information

Formula
Dy2AlCo7P3
Alex-ID
agm020013668
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
175.98
ų
Cell a
3.8331
Å
Cell b
3.8331
Å
Cell c
12.2801
Å
α angle
81.02
°
β angle
98.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlCo7P3
Dy
2.00 · 15.4%
Al
1.00 · 7.7%
Co
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.7226
eV/atom
Corrected total energy
-88.4425
eV
Raw total energy
-88.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5858
Total magnetisation
2.7470
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

Dy8Co18P11 Dy7Co17P12 AlCo Co

Computed at

2025-03-09 10:24:41

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: agm020013668).

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 agm020013668
data_agm020013668
_cell_length_a     3.83312
_cell_length_b     3.83312
_cell_length_c     12.28011
_cell_angle_alpha  81.02109
_cell_angle_beta   98.97891
_cell_angle_gamma  90.00016
_cell_volume       175.97948
_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 0.66069 0.34147 0.81893 1.00000
  Dy2 Dy 0.34147 0.66069 0.18107 1.00000
  Al1 Al 0.50120 0.50120 0.50000 1.00000
  Co1 Co 0.93593 0.56634 0.36987 1.00000
  Co2 Co 0.43657 0.06574 0.37113 1.00000
  Co3 Co 0.06574 0.43657 0.62887 1.00000
  Co4 Co 0.56634 0.93593 0.63013 1.00000
  Co5 Co 0.79085 0.21117 0.07948 1.00000
  Co6 Co 0.21117 0.79085 0.92052 1.00000
  Co7 Co 0.00123 0.00123 0.50000 1.00000
  P1 P 0.88371 0.11848 0.26544 1.00000
  P2 P 0.11848 0.88371 0.73456 1.00000
  P3 P 0.25109 0.25109 0.00000 1.00000
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