Navigation

HEAS Data Platform · Materials Science Database

Pm3Ir2Cl

Alexandria ALEX

Alex-ID: agm005805090 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Ir2Cl
Alex-ID
agm005805090
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
314.24
ų
Cell a
4.2089
Å
Cell b
8.2593
Å
Cell c
9.3482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ir2Cl
Pm
6.00 · 50.0%
Ir
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
-0.8115
eV/atom
Corrected total energy
-76.1940
eV
Raw total energy
-76.1940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
9.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Pm3IrCl3 Pm5Ir3 PmIr2

Computed at

2023-08-17 07:51:42.224929

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: agm005805090).

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 agm005805090
data_agm005805090
_cell_length_a     4.20890
_cell_length_b     8.25930
_cell_length_c     9.34817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.76160
_cell_volume       314.24038
_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 0.61296 0.22592 0.05478 1.00000
  Pm2 Pm 0.12991 0.25981 0.75000 1.00000
  Pm3 Pm 0.61296 0.22592 0.44522 1.00000
  Pm4 Pm 0.87009 0.74019 0.25000 1.00000
  Pm5 Pm 0.38704 0.77408 0.94522 1.00000
  Pm6 Pm 0.38704 0.77408 0.55478 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.48079 0.96157 0.25000 1.00000
  Ir4 Ir 0.51921 0.03843 0.75000 1.00000
  Cl1 Cl 0.22091 0.44182 0.25000 1.00000
  Cl2 Cl 0.77909 0.55818 0.75000 1.00000
Get direct link