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Pr3SmIr3

Alexandria ALEX

Alex-ID: agm003545381 · Space group: C2/m (#12)

Basic Information

Formula
Pr3SmIr3
Alex-ID
agm003545381
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.01
ų
Cell a
7.3354
Å
Cell b
7.3354
Å
Cell c
7.0966
Å
α angle
79.75
°
β angle
79.75
°
γ angle
81.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmIr3
Pr
6.00 · 42.9%
Sm
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.4932
eV/atom
Corrected total energy
-98.2219
eV
Raw total energy
-98.2219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Pr5Ir3 Sm5Ir3 SmIr2

Computed at

2022-04-04 04:21:05.783236

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: agm003545381).

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 agm003545381
data_agm003545381
_cell_length_a     7.33540
_cell_length_b     7.33540
_cell_length_c     7.09661
_cell_angle_alpha  79.74605
_cell_angle_beta   79.74605
_cell_angle_gamma  81.39938
_cell_volume       367.00513
_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
  Pr1 Pr 0.70245 0.70245 0.50356 1.00000
  Pr2 Pr 0.19140 0.80860 0.50000 1.00000
  Pr3 Pr 0.80860 0.19140 0.50000 1.00000
  Pr4 Pr 0.27553 0.72447 0.00000 1.00000
  Pr5 Pr 0.72447 0.27553 0.00000 1.00000
  Pr6 Pr 0.29755 0.29755 0.49644 1.00000
  Sm1 Sm 0.78424 0.78424 0.95866 1.00000
  Sm2 Sm 0.21576 0.21576 0.04134 1.00000
  Ir1 Ir 0.94817 0.94817 0.21308 1.00000
  Ir2 Ir 0.98894 0.49143 0.74182 1.00000
  Ir3 Ir 0.49143 0.98894 0.74182 1.00000
  Ir4 Ir 0.01106 0.50857 0.25818 1.00000
  Ir5 Ir 0.50857 0.01106 0.25818 1.00000
  Ir6 Ir 0.05183 0.05183 0.78692 1.00000
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