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Pm2I3Cl

Alexandria ALEX

Alex-ID: agm005692432 · Space group: C2/m (#12)

Basic Information

Formula
Pm2I3Cl
Alex-ID
agm005692432
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.43
ų
Cell a
4.1532
Å
Cell b
10.4134
Å
Cell c
12.0083
Å
α angle
98.38
°
β angle
80.04
°
γ angle
78.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2I3Cl
Pm
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.5530
eV/atom
Corrected total energy
-49.4470
eV
Raw total energy
-49.4470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1684
eV
DOS at Fermi level
6.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

Pm2Cl3 PmI2 PmCl3

Computed at

2023-08-17 08:04:57.978296

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: agm005692432).

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 agm005692432
data_agm005692432
_cell_length_a     4.15323
_cell_length_b     10.41340
_cell_length_c     12.00832
_cell_angle_alpha  98.38203
_cell_angle_beta   80.04171
_cell_angle_gamma  78.49711
_cell_volume       492.43177
_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 0.87409 0.36675 0.88507 1.00000
  Pm2 Pm 0.12591 0.63325 0.11493 1.00000
  Pm3 Pm 0.61648 0.12248 0.64455 1.00000
  Pm4 Pm 0.38352 0.87752 0.35545 1.00000
  I1 I 0.06435 0.04779 0.82352 1.00000
  I2 I 0.93565 0.95221 0.17648 1.00000
  I3 I 0.69678 0.68106 0.92538 1.00000
  I4 I 0.30322 0.31894 0.07462 1.00000
  I5 I 0.82481 0.81010 0.54027 1.00000
  I6 I 0.17519 0.18990 0.45973 1.00000
  Cl1 Cl 0.43816 0.39578 0.72791 1.00000
  Cl2 Cl 0.56184 0.60422 0.27209 1.00000
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