Navigation

HEAS Data Platform · Materials Science Database

PmHCl3

Alexandria ALEX

Alex-ID: agm005752385 · Space group: P2_1/m (#11)

Basic Information

Formula
PmHCl3
Alex-ID
agm005752385
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.73
ų
Cell a
3.9795
Å
Cell b
7.8104
Å
Cell c
8.7011
Å
α angle
96.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHCl3
Pm
2.00 · 20.0%
H
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4287
eV/atom
Formation energy
-1.7518
eV/atom
Corrected total energy
-41.0223
eV
Raw total energy
-41.0223
eV

Electronic Structure

Indirect band gap
2.2538
eV
Direct band gap
2.2538
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_7935_spg11

Decomposition

H2 PmCl3

Computed at

2023-07-04 03:47:15.784066

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: agm005752385).

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 agm005752385
data_agm005752385
_cell_length_a     3.97945
_cell_length_b     7.81040
_cell_length_c     8.70114
_cell_angle_alpha  96.45322
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.72772
_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 0.25000 0.76707 0.11326 1.00000
  Pm2 Pm 0.75000 0.23293 0.88674 1.00000
  H1 H 0.75000 0.31633 0.61487 1.00000
  H2 H 0.25000 0.68367 0.38513 1.00000
  Cl1 Cl 0.75000 0.50969 0.15400 1.00000
  Cl2 Cl 0.25000 0.15005 0.09742 1.00000
  Cl3 Cl 0.75000 0.90527 0.31371 1.00000
  Cl4 Cl 0.25000 0.49031 0.84600 1.00000
  Cl5 Cl 0.25000 0.09473 0.68629 1.00000
  Cl6 Cl 0.75000 0.84995 0.90258 1.00000
Get direct link