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AcP2RhO8

Alexandria ALEX

Alex-ID: agm004875293 · Space group: R32 (#155)

Basic Information

Formula
AcP2RhO8
Alex-ID
agm004875293
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
152.17
ų
Cell a
4.8696
Å
Cell b
4.8696
Å
Cell c
7.9254
Å
α angle
72.11
°
β angle
72.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcP2RhO8
Ac
1.00 · 8.3%
P
2.00 · 16.7%
Rh
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-2.5554
eV/atom
Corrected total energy
-92.6096
eV
Raw total energy
-86.9913
eV

Electronic Structure

Indirect band gap
1.0158
eV
Direct band gap
1.0358
eV
DOS at Fermi level
-0.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Ac(PO3)3 AcPO4 Rh RhO2

Computed at

2023-01-05 07:11:38.557586

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: agm004875293).

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 agm004875293
data_agm004875293
_cell_length_a     4.86963
_cell_length_b     4.86963
_cell_length_c     7.92536
_cell_angle_alpha  72.10834
_cell_angle_beta   72.10834
_cell_angle_gamma  60.00000
_cell_volume       152.17245
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75261 0.75261 0.74217 1.00000
  P2 P 0.24739 0.24739 0.25783 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.68221 0.68221 0.95337 1.00000
  O2 O 0.31779 0.31779 0.04663 1.00000
  O3 O 0.51178 0.26869 0.31370 1.00000
  O4 O 0.73131 0.48822 0.68630 1.00000
  O5 O 0.09418 0.73131 0.68630 1.00000
  O6 O 0.26869 0.90582 0.31370 1.00000
  O7 O 0.90582 0.51178 0.31370 1.00000
  O8 O 0.48822 0.09418 0.68630 1.00000
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