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YbP3O10

Alexandria ALEX

Alex-ID: agm005227945 · Space group: C2 (#5)

Basic Information

Formula
YbP3O10
Alex-ID
agm005227945
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
209.52
ų
Cell a
7.0335
Å
Cell b
7.0335
Å
Cell c
5.6095
Å
α angle
68.02
°
β angle
68.02
°
γ angle
56.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbP3O10
Yb
1.00 · 7.1%
P
3.00 · 21.4%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-2.5249
eV/atom
Corrected total energy
-102.6856
eV
Raw total energy
-95.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
17.8341
Total magnetisation
3.0801
μB

Additional Information

Prototype ID

AB3C10_54_spg5

Decomposition

Yb2P4O13 P2O5 O2

Computed at

2023-05-06 20:42:10.126497

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: agm005227945).

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 agm005227945
data_agm005227945
_cell_length_a     7.03354
_cell_length_b     7.03354
_cell_length_c     5.60950
_cell_angle_alpha  68.02286
_cell_angle_beta   68.02286
_cell_angle_gamma  56.51470
_cell_volume       209.51913
_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
  Yb1 Yb 0.93188 0.06812 0.50000 1.00000
  P1 P 0.29519 0.70481 0.00000 1.00000
  P2 P 0.82567 0.50752 0.83968 1.00000
  P3 P 0.49248 0.17433 0.16032 1.00000
  O1 O 0.54754 0.67696 0.93128 1.00000
  O2 O 0.32304 0.45246 0.06872 1.00000
  O3 O 0.15685 0.81081 0.23716 1.00000
  O4 O 0.18919 0.84315 0.76284 1.00000
  O5 O 0.85843 0.38044 0.64780 1.00000
  O6 O 0.61956 0.14157 0.35220 1.00000
  O7 O 0.92931 0.67201 0.70839 1.00000
  O8 O 0.32799 0.07069 0.29161 1.00000
  O9 O 0.90794 0.34466 0.09200 1.00000
  O10 O 0.65534 0.09206 0.90800 1.00000
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