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NaPm2IrO8

Alexandria ALEX

Alex-ID: agm004902017 · Space group: P-1 (#2)

Basic Information

Formula
NaPm2IrO8
Alex-ID
agm004902017
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.12
ų
Cell a
5.2075
Å
Cell b
4.2680
Å
Cell c
7.1708
Å
α angle
75.25
°
β angle
90.30
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm2IrO8
Na
1.00 · 8.3%
Pm
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-2.2388
eV/atom
Corrected total energy
-86.2131
eV
Raw total energy
-80.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.1544
Total magnetisation
1.1295
μB

Additional Information

Prototype ID

ABC2D8_384_spg10

Decomposition

Na2Ir2O7 Na(IrO3)2 NaO4 PmO2

Computed at

2023-01-06 04:36:29.209263

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: agm004902017).

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 agm004902017
data_agm004902017
_cell_length_a     5.20754
_cell_length_b     4.26797
_cell_length_c     7.17083
_cell_angle_alpha  75.24938
_cell_angle_beta   90.29896
_cell_angle_gamma  89.91191
_cell_volume       154.12059
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50994 0.38005 0.78457 1.00000
  Pm2 Pm 0.49006 0.61995 0.21543 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.01715 0.66201 0.24063 1.00000
  O2 O 0.69016 0.82060 0.90667 1.00000
  O3 O 0.77732 0.22216 0.12488 1.00000
  O4 O 0.98285 0.33799 0.75937 1.00000
  O5 O 0.30984 0.17940 0.09333 1.00000
  O6 O 0.22268 0.77784 0.87512 1.00000
  O7 O 0.53197 0.83190 0.49789 1.00000
  O8 O 0.46803 0.16810 0.50211 1.00000
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