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Pm(AsI3)2

Alexandria ALEX

Alex-ID: agm097921060 · Space group: P1 (#1)

Basic Information

Formula
Pm(AsI3)2
Alex-ID
agm097921060
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
454.12
ų
Cell a
6.0655
Å
Cell b
6.2182
Å
Cell c
12.3808
Å
α angle
82.47
°
β angle
78.84
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(AsI3)2
Pm
1.00 · 11.1%
As
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-28.4883
eV
Raw total energy
-28.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_94_spg6

Decomposition

AsI3 PmI3 As

Computed at

2025-04-06 17:23:45

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: agm097921060).

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 agm097921060
data_agm097921060
_cell_length_a     6.06547
_cell_length_b     6.21825
_cell_length_c     12.38081
_cell_angle_alpha  82.46582
_cell_angle_beta   78.83815
_cell_angle_gamma  89.37424
_cell_volume       454.12393
_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 0.32863 0.62466 0.25913 1.00000
  As1 As 0.14260 0.71064 0.88512 1.00000
  As2 As 0.25815 0.92838 0.70413 1.00000
  I1 I 0.49944 0.70246 0.97526 1.00000
  I2 I 0.23405 0.55574 0.50156 1.00000
  I3 I 0.85042 0.63723 0.20494 1.00000
  I4 I 0.16095 0.27322 0.83339 1.00000
  I5 I 0.33475 0.13122 0.23222 1.00000
  I6 I 0.69101 0.93645 0.65425 1.00000
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