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DyYP2

Alexandria ALEX

Alex-ID: agm005671650 · Space group: C2/c (#15)

Basic Information

Formula
DyYP2
Alex-ID
agm005671650
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
364.92
ų
Cell a
6.9467
Å
Cell b
6.9468
Å
Cell c
8.9675
Å
α angle
104.97
°
β angle
104.96
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYP2
Dy
4.00 · 25.0%
Y
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.6229
eV/atom
Corrected total energy
-113.5129
eV
Raw total energy
-113.5129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.0645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

DyY3P4 Dy3YP4

Computed at

2023-07-13 07:42:54.140081

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: agm005671650).

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 agm005671650
data_agm005671650
_cell_length_a     6.94665
_cell_length_b     6.94680
_cell_length_c     8.96746
_cell_angle_alpha  104.96545
_cell_angle_beta   104.96482
_cell_angle_gamma  109.46941
_cell_volume       364.91559
_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 0.93746 0.18746 0.87492 1.00000
  Dy2 Dy 0.06254 0.81254 0.12508 1.00000
  Dy3 Dy 0.18760 0.43760 0.37520 1.00000
  Dy4 Dy 0.81240 0.56240 0.62480 1.00000
  Y1 Y 0.31251 0.06251 0.62503 1.00000
  Y2 Y 0.56240 0.31240 0.12481 1.00000
  Y3 Y 0.68749 0.93749 0.37497 1.00000
  Y4 Y 0.43760 0.68760 0.87519 1.00000
  P1 P 0.68827 0.43772 0.87495 1.00000
  P2 P 0.18669 0.93724 0.87495 1.00000
  P3 P 0.31173 0.56228 0.12505 1.00000
  P4 P 0.81331 0.06276 0.12505 1.00000
  P5 P 0.93771 0.68718 0.37492 1.00000
  P6 P 0.56279 0.81226 0.62508 1.00000
  P7 P 0.06229 0.31282 0.62508 1.00000
  P8 P 0.43721 0.18774 0.37492 1.00000
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