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Pm3YIr2

Alexandria ALEX

Alex-ID: agm005607277 · Space group: C2/m (#12)

Basic Information

Formula
Pm3YIr2
Alex-ID
agm005607277
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.46
ų
Cell a
4.3778
Å
Cell b
8.5191
Å
Cell c
10.6390
Å
α angle
68.26
°
β angle
78.13
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YIr2
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.5785
eV/atom
Corrected total energy
-83.8163
eV
Raw total energy
-83.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
9.5745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Pm5Ir2 Pm5Ir3 Y5Ir3

Computed at

2023-08-25 10:05:13.117856

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: agm005607277).

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 agm005607277
data_agm005607277
_cell_length_a     4.37781
_cell_length_b     8.51905
_cell_length_c     10.63896
_cell_angle_alpha  68.25510
_cell_angle_beta   78.12695
_cell_angle_gamma  75.11131
_cell_volume       353.45917
_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 0.05219 0.11733 0.77830 1.00000
  Pm2 Pm 0.94781 0.88267 0.22170 1.00000
  Pm3 Pm 0.66693 0.69244 0.97370 1.00000
  Pm4 Pm 0.33307 0.30756 0.02630 1.00000
  Pm5 Pm 0.78969 0.82598 0.59463 1.00000
  Pm6 Pm 0.21031 0.17402 0.40537 1.00000
  Y1 Y 0.42706 0.48119 0.66468 1.00000
  Y2 Y 0.57294 0.51881 0.33532 1.00000
  Ir1 Ir 0.86203 0.43625 0.83968 1.00000
  Ir2 Ir 0.13797 0.56375 0.16032 1.00000
  Ir3 Ir 0.61695 0.18489 0.58121 1.00000
  Ir4 Ir 0.38305 0.81511 0.41879 1.00000
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