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Pm9In3O2

Alexandria ALEX

Alex-ID: agm005609385 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pm9In3O2
Alex-ID
agm005609385
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
369.89
ų
Cell a
7.0364
Å
Cell b
7.0364
Å
Cell c
8.6265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm9In3O2
Pm
9.00 · 64.3%
In
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.1415
eV/atom
Corrected total energy
-76.9620
eV
Raw total energy
-75.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Pm3In Pm3InO

Computed at

2023-06-14 08:49:00.291197

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: agm005609385).

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 agm005609385
data_agm005609385
_cell_length_a     7.03642
_cell_length_b     7.03642
_cell_length_c     8.62650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.88709
_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
  Pm1 Pm 0.16883 0.83117 0.66912 1.00000
  Pm2 Pm 0.16883 0.33765 0.66912 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.83117 0.66235 0.33088 1.00000
  Pm5 Pm 0.33765 0.16883 0.33088 1.00000
  Pm6 Pm 0.66235 0.83117 0.66912 1.00000
  Pm7 Pm 0.83117 0.16883 0.33088 1.00000
  Pm8 Pm 0.00000 0.50000 0.00000 1.00000
  Pm9 Pm 0.50000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.66700 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.33333 0.66667 0.33300 1.00000
  O1 O 0.66667 0.33333 0.15928 1.00000
  O2 O 0.33333 0.66667 0.84072 1.00000
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