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YbPO2

Alexandria ALEX

Alex-ID: agm005283479 · Space group: I4_1/amd (#141)

Basic Information

Formula
YbPO2
Alex-ID
agm005283479
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
223.06
ų
Cell a
7.2772
Å
Cell b
7.2772
Å
Cell c
7.2772
Å
α angle
129.61
°
β angle
129.61
°
γ angle
74.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPO2
Yb
4.00 · 25.0%
P
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9812
eV/atom
Formation energy
-1.7949
eV/atom
Corrected total energy
-96.1274
eV
Raw total energy
-90.5090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
45.4378
Total magnetisation
1.2231
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

YbPO3 P YbO

Computed at

2023-05-07 09:08:04.785435

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: agm005283479).

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 agm005283479
data_agm005283479
_cell_length_a     7.27719
_cell_length_b     7.27719
_cell_length_c     7.27719
_cell_angle_alpha  129.60932
_cell_angle_beta   129.60932
_cell_angle_gamma  74.03211
_cell_volume       223.06267
_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 0.87500 0.62500 0.25000 1.00000
  Yb2 Yb 0.37500 0.62500 0.75000 1.00000
  Yb3 Yb 0.37500 0.62500 0.25000 1.00000
  Yb4 Yb 0.37500 0.12500 0.75000 1.00000
  P1 P 0.37500 0.12500 0.25000 1.00000
  P2 P 0.87500 0.12500 0.75000 1.00000
  P3 P 0.87500 0.12500 0.25000 1.00000
  P4 P 0.87500 0.62500 0.75000 1.00000
  O1 O 0.17155 0.39776 0.22620 1.00000
  O2 O 0.17155 0.94535 0.77380 1.00000
  O3 O 0.14776 0.42155 0.72620 1.00000
  O4 O 0.57845 0.85224 0.27380 1.00000
  O5 O 0.69535 0.42155 0.27380 1.00000
  O6 O 0.57845 0.30465 0.72620 1.00000
  O7 O 0.60224 0.82845 0.77380 1.00000
  O8 O 0.05465 0.82845 0.22620 1.00000
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