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Pm2Nd2Si4Ir

Alexandria ALEX

Alex-ID: agm004567296 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Nd2Si4Ir
Alex-ID
agm004567296
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.89
ų
Cell a
6.5888
Å
Cell b
6.5888
Å
Cell c
6.5888
Å
α angle
97.22
°
β angle
115.92
°
γ angle
115.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Si4Ir
Pm
2.00 · 22.2%
Nd
2.00 · 22.2%
Si
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4577
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-52.9825
eV
Raw total energy
-52.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7920
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Pm3(SiIr)4 Pm3Si2Ir3 NdSi PmSi

Computed at

2022-06-19 20:43:18.557407

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: agm004567296).

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 agm004567296
data_agm004567296
_cell_length_a     6.58876
_cell_length_b     6.58876
_cell_length_c     6.58876
_cell_angle_alpha  97.22375
_cell_angle_beta   115.92076
_cell_angle_gamma  115.92076
_cell_volume       212.89029
_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 0.00000 0.68558 0.68558 1.00000
  Pm2 Pm 1.00000 0.31442 0.31442 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Si1 Si 0.00000 0.75728 0.24272 1.00000
  Si2 Si 0.51457 0.75728 0.75728 1.00000
  Si3 Si 0.00000 0.24272 0.75728 1.00000
  Si4 Si 0.48543 0.24272 0.24272 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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