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Pm3SmIr3

Alexandria ALEX

Alex-ID: agm003545383 · Space group: C2/m (#12)

Basic Information

Formula
Pm3SmIr3
Alex-ID
agm003545383
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.32
ų
Cell a
7.2548
Å
Cell b
7.2548
Å
Cell c
7.0288
Å
α angle
79.83
°
β angle
79.83
°
γ angle
82.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmIr3
Pm
6.00 · 42.9%
Sm
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-98.7626
eV
Raw total energy
-98.7626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
9.4636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Pm5Ir3 Sm5Ir3 PmSm3Ir8

Computed at

2022-04-04 03:13:30.360415

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: agm003545383).

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 agm003545383
data_agm003545383
_cell_length_a     7.25475
_cell_length_b     7.25475
_cell_length_c     7.02876
_cell_angle_alpha  79.82879
_cell_angle_beta   79.82879
_cell_angle_gamma  82.22254
_cell_volume       356.32114
_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 0.70077 0.70077 0.50365 1.00000
  Pm2 Pm 0.18948 0.81052 0.50000 1.00000
  Pm3 Pm 0.81052 0.18948 0.50000 1.00000
  Pm4 Pm 0.27206 0.72794 0.00000 1.00000
  Pm5 Pm 0.72794 0.27206 0.00000 1.00000
  Pm6 Pm 0.29923 0.29923 0.49635 1.00000
  Sm1 Sm 0.78085 0.78085 0.95828 1.00000
  Sm2 Sm 0.21915 0.21915 0.04172 1.00000
  Ir1 Ir 0.94766 0.94766 0.21371 1.00000
  Ir2 Ir 0.98834 0.49063 0.73495 1.00000
  Ir3 Ir 0.49063 0.98834 0.73495 1.00000
  Ir4 Ir 0.01166 0.50937 0.26505 1.00000
  Ir5 Ir 0.50937 0.01166 0.26505 1.00000
  Ir6 Ir 0.05234 0.05234 0.78629 1.00000
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