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Pm3IrSCl

Alexandria ALEX

Alex-ID: agm005035289 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3IrSCl
Alex-ID
agm005035289
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.30
ų
Cell a
4.0897
Å
Cell b
8.0928
Å
Cell c
10.2131
Å
α angle
93.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3IrSCl
Pm
6.00 · 50.0%
Ir
2.00 · 16.7%
S
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-1.4883
eV/atom
Corrected total energy
-74.8475
eV
Raw total energy
-73.5206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.6547
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABCD3_408_spg11

Decomposition

Pm8IrS7 Pm3IrCl3 Pm5Ir3 PmIr2

Computed at

2022-07-07 14:59:12.202200

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: agm005035289).

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 agm005035289
data_agm005035289
_cell_length_a     4.08970
_cell_length_b     8.09278
_cell_length_c     10.21309
_cell_angle_alpha  93.73797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.30409
_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 0.75000 0.82462 0.11042 1.00000
  Pm2 Pm 0.25000 0.17538 0.88958 1.00000
  Pm3 Pm 0.25000 0.65500 0.39026 1.00000
  Pm4 Pm 0.75000 0.34500 0.60974 1.00000
  Pm5 Pm 0.75000 0.34643 0.18134 1.00000
  Pm6 Pm 0.25000 0.65357 0.81866 1.00000
  Ir1 Ir 0.25000 0.57089 0.10994 1.00000
  Ir2 Ir 0.75000 0.42911 0.89006 1.00000
  S1 S 0.25000 0.08720 0.15280 1.00000
  S2 S 0.75000 0.91280 0.84720 1.00000
  Cl1 Cl 0.25000 0.11338 0.60380 1.00000
  Cl2 Cl 0.75000 0.88662 0.39620 1.00000
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