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La2Pa(RhO4)3

Alexandria ALEX

Alex-ID: agm004494136 · Space group: R-3m (#166)

Basic Information

Formula
La2Pa(RhO4)3
Alex-ID
agm004494136
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.68
ų
Cell a
6.7181
Å
Cell b
6.7181
Å
Cell c
6.7181
Å
α angle
63.22
°
β angle
63.22
°
γ angle
63.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pa(RhO4)3
La
2.00 · 11.1%
Pa
1.00 · 5.6%
Rh
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-2.3492
eV/atom
Corrected total energy
-143.1912
eV
Raw total energy
-134.7637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.9967
Total magnetisation
-0.0086
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

LaO2 LaPaO4 RhO2

Computed at

2022-06-20 19:50:55.548326

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: agm004494136).

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 agm004494136
data_agm004494136
_cell_length_a     6.71808
_cell_length_b     6.71808
_cell_length_c     6.71808
_cell_angle_alpha  63.21703
_cell_angle_beta   63.21703
_cell_angle_gamma  63.21703
_cell_volume       229.68379
_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
  La1 La 0.61885 0.61885 0.61885 1.00000
  La2 La 0.38115 0.38115 0.38115 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25899 0.25899 0.85930 1.00000
  O2 O 0.85179 0.85179 0.42797 1.00000
  O3 O 0.42797 0.85179 0.85179 1.00000
  O4 O 0.85930 0.25899 0.25899 1.00000
  O5 O 0.85179 0.42797 0.85179 1.00000
  O6 O 0.25899 0.85930 0.25899 1.00000
  O7 O 0.74101 0.74101 0.14070 1.00000
  O8 O 0.14821 0.14821 0.57203 1.00000
  O9 O 0.57203 0.14821 0.14821 1.00000
  O10 O 0.14070 0.74101 0.74101 1.00000
  O11 O 0.14821 0.57203 0.14821 1.00000
  O12 O 0.74101 0.14070 0.74101 1.00000
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