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AcP2IrO8

Alexandria ALEX

Alex-ID: agm004884941 · Space group: R32 (#155)

Basic Information

Formula
AcP2IrO8
Alex-ID
agm004884941
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
153.87
ų
Cell a
4.8799
Å
Cell b
4.8799
Å
Cell c
7.9755
Å
α angle
72.19
°
β angle
72.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcP2IrO8
Ac
1.00 · 8.3%
P
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2711
eV/atom
Formation energy
-2.4858
eV/atom
Corrected total energy
-93.2844
eV
Raw total energy
-87.6661
eV

Electronic Structure

Indirect band gap
1.3507
eV
Direct band gap
1.3617
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Ac(PO3)3 AcPO4 Ir IrO2

Computed at

2023-01-05 05:14:22.307491

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: agm004884941).

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 agm004884941
data_agm004884941
_cell_length_a     4.87986
_cell_length_b     4.87986
_cell_length_c     7.97552
_cell_angle_alpha  72.18604
_cell_angle_beta   72.18604
_cell_angle_gamma  60.00000
_cell_volume       153.87237
_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 0.75228 0.75228 0.74317 1.00000
  P2 P 0.24772 0.24772 0.25683 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.68239 0.68239 0.95284 1.00000
  O2 O 0.31761 0.31761 0.04716 1.00000
  O3 O 0.50496 0.27995 0.31210 1.00000
  O4 O 0.72005 0.49504 0.68790 1.00000
  O5 O 0.09701 0.72005 0.68790 1.00000
  O6 O 0.27995 0.90299 0.31210 1.00000
  O7 O 0.90299 0.50496 0.31210 1.00000
  O8 O 0.49504 0.09701 0.68790 1.00000
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