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Pm3I2Cl7

Alexandria ALEX

Alex-ID: agm101577669 · Space group: P1 (#1)

Basic Information

Formula
Pm3I2Cl7
Alex-ID
agm101577669
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
494.92
ų
Cell a
6.3525
Å
Cell b
8.9341
Å
Cell c
12.3061
Å
α angle
66.40
°
β angle
80.31
°
γ angle
51.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3I2Cl7
Pm
3.00 · 25.0%
I
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-2.3555
eV/atom
Corrected total energy
-54.3953
eV
Raw total energy
-54.3953
eV

Electronic Structure

Indirect band gap
2.7439
eV
Direct band gap
2.7582
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_861_spg1

Decomposition

PmI3 PmCl3

Computed at

2025-05-15 22:22:31

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: agm101577669).

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 agm101577669
data_agm101577669
_cell_length_a     6.35250
_cell_length_b     8.93405
_cell_length_c     12.30611
_cell_angle_alpha  66.39699
_cell_angle_beta   80.31390
_cell_angle_gamma  51.13400
_cell_volume       494.92113
_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 0.88063 0.17569 0.00069 1.00000
  Pm2 Pm 0.10218 0.26450 0.55383 1.00000
  Pm3 Pm 0.83065 0.87207 0.44450 1.00000
  I1 I 0.41883 0.12857 0.99946 1.00000
  I2 I 0.50020 0.58898 0.00727 1.00000
  Cl1 Cl 0.67395 0.66377 0.41781 1.00000
  Cl2 Cl 0.59054 0.88664 0.65132 1.00000
  Cl3 Cl 0.96645 0.06884 0.49849 1.00000
  Cl4 Cl 0.89435 0.22584 0.76869 1.00000
  Cl5 Cl 0.34259 0.25062 0.34683 1.00000
  Cl6 Cl 0.25816 0.47283 0.58110 1.00000
  Cl7 Cl 0.04150 0.90164 0.23000 1.00000
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