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Pm2I2Cl

Alexandria ALEX

Alex-ID: agm005877334 · Space group: C2/m (#12)

Basic Information

Formula
Pm2I2Cl
Alex-ID
agm005877334
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.45
ų
Cell a
4.2633
Å
Cell b
7.8580
Å
Cell c
11.7313
Å
α angle
94.10
°
β angle
100.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2I2Cl
Pm
4.00 · 40.0%
I
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-1.4175
eV/atom
Corrected total energy
-41.8860
eV
Raw total energy
-41.8860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.7923
Total magnetisation
0.4804
μB

Additional Information

Prototype ID

AB2C2_2587_spg12

Decomposition

Pm2Cl3 Pm PmI2

Computed at

2023-08-03 14:01:13.034891

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: agm005877334).

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 agm005877334
data_agm005877334
_cell_length_a     4.26328
_cell_length_b     7.85804
_cell_length_c     11.73130
_cell_angle_alpha  94.09627
_cell_angle_beta   100.46911
_cell_angle_gamma  89.99998
_cell_volume       385.44657
_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 0.18561 0.91671 0.37123 1.00000
  Pm2 Pm 0.81439 0.08329 0.62877 1.00000
  Pm3 Pm 0.32671 0.65664 0.65342 1.00000
  Pm4 Pm 0.67329 0.34336 0.34658 1.00000
  I1 I 0.08382 0.18860 0.16764 1.00000
  I2 I 0.91618 0.81140 0.83236 1.00000
  I3 I 0.40444 0.27717 0.80888 1.00000
  I4 I 0.59556 0.72283 0.19112 1.00000
  Cl1 Cl 0.20574 0.56882 0.41148 1.00000
  Cl2 Cl 0.79426 0.43118 0.58852 1.00000
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