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DyY3(HoP3)2

Alexandria ALEX

Alex-ID: agm033594603 · Space group: C2/m (#12)

Basic Information

Formula
DyY3(HoP3)2
Alex-ID
agm033594603
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.23
ų
Cell a
8.9498
Å
Cell b
8.9498
Å
Cell c
8.0085
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3(HoP3)2
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.6221
eV/atom
Corrected total energy
-85.0747
eV
Raw total energy
-85.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.1932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YHo3P4 DyY3P4 DyHo3P4

Computed at

2024-11-30 07:25:19.452286

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: agm033594603).

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 agm033594603
data_agm033594603
_cell_length_a     8.94975
_cell_length_b     8.94975
_cell_length_c     8.00847
_cell_angle_alpha  77.06694
_cell_angle_beta   102.93306
_cell_angle_gamma  154.14832
_cell_volume       272.23116
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83336 0.16664 0.16689 1.00000
  Y3 Y 0.16664 0.83336 0.83311 1.00000
  Ho1 Ho 0.83324 0.16676 0.66668 1.00000
  Ho2 Ho 0.16676 0.83324 0.33332 1.00000
  P1 P 0.33342 0.66658 0.91556 1.00000
  P2 P 0.66709 0.33291 0.58213 1.00000
  P3 P 0.66658 0.33342 0.08444 1.00000
  P4 P 0.00047 0.99953 0.24984 1.00000
  P5 P 0.99953 0.00047 0.75016 1.00000
  P6 P 0.33291 0.66709 0.41787 1.00000
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