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Pm6SnIr2

Alexandria ALEX

Alex-ID: agm003502385 · Space group: Immm (#71)

Basic Information

Formula
Pm6SnIr2
Alex-ID
agm003502385
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
511.38
ų
Cell a
8.7479
Å
Cell b
8.7479
Å
Cell c
8.7479
Å
α angle
103.81
°
β angle
111.22
°
γ angle
113.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SnIr2
Pm
12.00 · 66.7%
Sn
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.5750
eV/atom
Corrected total energy
-110.8071
eV
Raw total energy
-110.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
15.7931
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Pm5Sn2Ir Pm5Ir2 Pm5Ir3

Computed at

2022-03-10 22:27:44.293137

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: agm003502385).

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 agm003502385
data_agm003502385
_cell_length_a     8.74792
_cell_length_b     8.74792
_cell_length_c     8.74792
_cell_angle_alpha  103.80625
_cell_angle_beta   111.22498
_cell_angle_gamma  113.53628
_cell_volume       511.37910
_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 0.52706 0.70846 0.81860 1.00000
  Pm2 Pm 0.47294 0.29154 0.18140 1.00000
  Pm3 Pm 0.11014 0.29154 0.81860 1.00000
  Pm4 Pm 0.88986 0.70846 0.18140 1.00000
  Pm5 Pm 0.79784 0.76541 0.56325 1.00000
  Pm6 Pm 0.20216 0.23459 0.43675 1.00000
  Pm7 Pm 0.20216 0.76541 0.96757 1.00000
  Pm8 Pm 0.79784 0.23459 0.03243 1.00000
  Pm9 Pm 0.68942 0.35851 0.66909 1.00000
  Pm10 Pm 0.31058 0.64149 0.33091 1.00000
  Pm11 Pm 0.31058 0.97968 0.66909 1.00000
  Pm12 Pm 0.68942 0.02032 0.33091 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.36854 0.86854 1.00000
  Ir2 Ir 0.50000 0.63146 0.13146 1.00000
  Ir3 Ir 0.66539 0.00000 0.66539 1.00000
  Ir4 Ir 0.33461 0.00000 0.33461 1.00000
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