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Pm2I3

Alexandria ALEX

Alex-ID: agm005218062 · Space group: R-3c (#167)

Basic Information

Formula
Pm2I3
Alex-ID
agm005218062
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
374.52
ų
Cell a
7.2808
Å
Cell b
7.2808
Å
Cell c
9.1774
Å
α angle
66.63
°
β angle
66.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2I3
I
6.00 · 60.0%
Pm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.9806
eV/atom
Corrected total energy
-38.1091
eV
Raw total energy
-38.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
8.8687
Total magnetisation
2.6111
μB

Additional Information

Prototype ID

A2B3_774_spg15

Decomposition

PmI2 Pm

Computed at

2022-09-21 22:10:00

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: agm005218062).

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 agm005218062
data_agm005218062
_cell_length_a     7.28081
_cell_length_b     7.28081
_cell_length_c     9.17741
_cell_angle_alpha  66.62981
_cell_angle_beta   66.62981
_cell_angle_gamma  60.00000
_cell_volume       374.52444
_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
  I1 I 0.09348 0.75000 0.75000 1.00000
  I2 I 0.75000 0.40652 0.75000 1.00000
  I3 I 0.40652 0.09348 0.75000 1.00000
  I4 I 0.25000 0.59348 0.25000 1.00000
  I5 I 0.59348 0.90652 0.25000 1.00000
  I6 I 0.90652 0.25000 0.25000 1.00000
  Pm1 Pm 0.82923 0.82923 0.51230 1.00000
  Pm2 Pm 0.32923 0.32923 0.01230 1.00000
  Pm3 Pm 0.17077 0.17077 0.48770 1.00000
  Pm4 Pm 0.67077 0.67077 0.98770 1.00000
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