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YPaIn2O8

Alexandria ALEX

Alex-ID: agm004886944 · Space group: I-4m2 (#119)

Basic Information

Formula
YPaIn2O8
Alex-ID
agm004886944
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
183.32
ų
Cell a
6.2011
Å
Cell b
6.2011
Å
Cell c
6.2011
Å
α angle
110.69
°
β angle
110.69
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPaIn2O8
Y
1.00 · 8.3%
Pa
1.00 · 8.3%
In
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3491
eV/atom
Formation energy
-2.5856
eV/atom
Corrected total energy
-92.1937
eV
Raw total energy
-86.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.6144
Total magnetisation
1.3463
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

YPaO4 YO8 PaO6 In2O3

Computed at

2023-01-07 08:44:44.934415

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: agm004886944).

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 agm004886944
data_agm004886944
_cell_length_a     6.20113
_cell_length_b     6.20113
_cell_length_c     6.20113
_cell_angle_alpha  110.68543
_cell_angle_beta   110.68543
_cell_angle_gamma  107.06919
_cell_volume       183.32448
_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 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  O1 O 0.34758 0.04283 0.30475 1.00000
  O2 O 0.28322 0.46527 0.18205 1.00000
  O3 O 0.28322 0.10117 0.81795 1.00000
  O4 O 0.73808 0.04283 0.69525 1.00000
  O5 O 0.89883 0.71678 0.18205 1.00000
  O6 O 0.95717 0.26192 0.30475 1.00000
  O7 O 0.95717 0.65242 0.69525 1.00000
  O8 O 0.53473 0.71678 0.81795 1.00000
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