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YPO6

Alexandria ALEX

Alex-ID: agm005249995 · Space group: C2/c (#15)

Basic Information

Formula
YPO6
Alex-ID
agm005249995
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.44
ų
Cell a
9.4901
Å
Cell b
9.4901
Å
Cell c
5.7329
Å
α angle
83.36
°
β angle
83.36
°
γ angle
144.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPO6
Y
2.00 · 12.5%
P
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6438
eV/atom
Corrected total energy
-125.5454
eV
Raw total energy
-117.1179
eV

Electronic Structure

Indirect band gap
1.9597
eV
Direct band gap
1.9759
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_141_spg15

Decomposition

YPO6

Computed at

2022-12-12 12:34:34.689321

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: agm005249995).

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 agm005249995
data_agm005249995
_cell_length_a     9.49006
_cell_length_b     9.49006
_cell_length_c     5.73295
_cell_angle_alpha  83.35786
_cell_angle_beta   83.35786
_cell_angle_gamma  144.12241
_cell_volume       280.44219
_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
  Y1 Y 0.30608 0.69392 0.75000 1.00000
  Y2 Y 0.69392 0.30608 0.25000 1.00000
  P1 P 0.82738 0.17262 0.75000 1.00000
  P2 P 0.17262 0.82738 0.25000 1.00000
  O1 O 0.70862 0.15605 0.56169 1.00000
  O2 O 0.29138 0.84395 0.43831 1.00000
  O3 O 0.84395 0.29138 0.93831 1.00000
  O4 O 0.15605 0.70862 0.06169 1.00000
  O5 O 0.16063 0.06081 0.68321 1.00000
  O6 O 0.83937 0.93919 0.31679 1.00000
  O7 O 0.93919 0.83937 0.81679 1.00000
  O8 O 0.06081 0.16063 0.18321 1.00000
  O9 O 0.63111 0.88907 0.87987 1.00000
  O10 O 0.36889 0.11093 0.12013 1.00000
  O11 O 0.11093 0.36889 0.62013 1.00000
  O12 O 0.88907 0.63111 0.37987 1.00000
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