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HgP2IrO8

Alexandria ALEX

Alex-ID: agm004884940 · Space group: C2/m (#12)

Basic Information

Formula
HgP2IrO8
Alex-ID
agm004884940
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.78
ų
Cell a
4.9113
Å
Cell b
4.9113
Å
Cell c
7.5327
Å
α angle
95.70
°
β angle
95.70
°
γ angle
65.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgP2IrO8
Hg
1.00 · 8.3%
P
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.9237
eV/atom
Corrected total energy
-82.7913
eV
Raw total energy
-77.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2246
eV
DOS at Fermi level
4.5521
Total magnetisation
0.9070
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

Hg(PO3)2 IrO2

Computed at

2023-01-05 05:24:54.428202

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: agm004884940).

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 agm004884940
data_agm004884940
_cell_length_a     4.91134
_cell_length_b     4.91134
_cell_length_c     7.53273
_cell_angle_alpha  95.69850
_cell_angle_beta   95.69850
_cell_angle_gamma  65.19333
_cell_volume       163.78372
_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
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66621 0.66621 0.20490 1.00000
  P2 P 0.33379 0.33379 0.79510 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68630 0.20784 0.80652 1.00000
  O2 O 0.76806 0.76806 0.04743 1.00000
  O3 O 0.75549 0.75549 0.39611 1.00000
  O4 O 0.24451 0.24451 0.60389 1.00000
  O5 O 0.23194 0.23194 0.95257 1.00000
  O6 O 0.20784 0.68630 0.80652 1.00000
  O7 O 0.79216 0.31370 0.19348 1.00000
  O8 O 0.31370 0.79216 0.19348 1.00000
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