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YbPaO4

Alexandria ALEX

Alex-ID: agm005282907 · Space group: I4_1/amd (#141)

Basic Information

Formula
YbPaO4
Alex-ID
agm005282907
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
156.63
ų
Cell a
6.5957
Å
Cell b
6.5957
Å
Cell c
6.5957
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPaO4
Yb
2.00 · 16.7%
Pa
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8347
eV/atom
Corrected total energy
-107.7257
eV
Raw total energy
-102.1074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
17.3888
Total magnetisation
1.7724
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

YbPaO4

Computed at

2023-05-05 07:29:38.268015

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: agm005282907).

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 agm005282907
data_agm005282907
_cell_length_a     6.59573
_cell_length_b     6.59573
_cell_length_c     6.59573
_cell_angle_alpha  131.71422
_cell_angle_beta   131.71422
_cell_angle_gamma  70.68077
_cell_volume       156.62857
_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 0.75000 0.25000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  O1 O 0.61317 0.62500 0.48817 1.00000
  O2 O 0.13683 0.12500 0.51183 1.00000
  O3 O 0.37500 0.86317 0.98817 1.00000
  O4 O 0.61317 0.12500 0.98817 1.00000
  O5 O 0.87500 0.38683 0.01183 1.00000
  O6 O 0.13683 0.62500 0.01183 1.00000
  O7 O 0.37500 0.38683 0.51183 1.00000
  O8 O 0.87500 0.86317 0.48817 1.00000
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