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Pm3(SiIr)4

Alexandria ALEX

Alex-ID: agm005707845 · Space group: Immm (#71)

Basic Information

Formula
Pm3(SiIr)4
Alex-ID
agm005707845
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.77
ų
Cell a
4.1331
Å
Cell b
4.1182
Å
Cell c
12.6080
Å
α angle
99.41
°
β angle
99.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SiIr)4
Pm
3.00 · 27.3%
Si
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0107
eV/atom
Corrected total energy
-82.5053
eV
Raw total energy
-82.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pm3(SiIr)4

Computed at

2023-07-02 01:54:24.931123

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: agm005707845).

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 agm005707845
data_agm005707845
_cell_length_a     4.13314
_cell_length_b     4.11821
_cell_length_c     12.60803
_cell_angle_alpha  99.41448
_cell_angle_beta   99.43385
_cell_angle_gamma  90.00000
_cell_volume       208.76983
_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 0.35517 0.85596 0.71034 1.00000
  Pm2 Pm 0.64483 0.14404 0.28966 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.80263 0.30264 0.60526 1.00000
  Si2 Si 0.45131 0.45217 0.90262 1.00000
  Si3 Si 0.54869 0.54783 0.09738 1.00000
  Si4 Si 0.19737 0.69736 0.39474 1.00000
  Ir1 Ir 0.24959 0.24957 0.49918 1.00000
  Ir2 Ir 0.09870 0.59926 0.19739 1.00000
  Ir3 Ir 0.90130 0.40074 0.80261 1.00000
  Ir4 Ir 0.75041 0.75043 0.50082 1.00000
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