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Pr8SmIr4

Alexandria ALEX

Alex-ID: agm098106444 · Space group: Cm (#8)

Basic Information

Formula
Pr8SmIr4
Alex-ID
agm098106444
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
405.15
ų
Cell a
4.0769
Å
Cell b
11.0384
Å
Cell c
10.5969
Å
α angle
60.38
°
β angle
90.02
°
γ angle
100.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SmIr4
Pr
8.00 · 61.5%
Sm
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.4239
eV/atom
Corrected total energy
-83.9498
eV
Raw total energy
-83.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Pr7Ir3 Sm7Ir3 Sm5Ir3

Computed at

2025-06-18 05:43:43

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: agm098106444).

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 agm098106444
data_agm098106444
_cell_length_a     4.07686
_cell_length_b     11.03841
_cell_length_c     10.59694
_cell_angle_alpha  60.38324
_cell_angle_beta   90.01744
_cell_angle_gamma  100.63457
_cell_volume       405.14632
_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 0.77490 0.93450 0.34348 1.00000
  Pr2 Pr 0.62063 0.62693 0.05991 1.00000
  Pr3 Pr 0.14917 0.68297 0.69962 1.00000
  Pr4 Pr 0.46212 0.30874 0.62976 1.00000
  Pr5 Pr 0.11878 0.62269 0.37137 1.00000
  Pr6 Pr 0.94659 0.27834 0.32526 1.00000
  Pr7 Pr 0.46743 0.31981 0.96172 1.00000
  Pr8 Pr 0.80260 0.98911 0.69004 1.00000
  Sm1 Sm 0.28894 0.96104 0.00655 1.00000
  Ir1 Ir 0.88605 0.15589 0.85716 1.00000
  Ir2 Ir 0.04379 0.47296 0.01943 1.00000
  Ir3 Ir 0.61388 0.61239 0.56035 1.00000
  Ir4 Ir 0.32512 0.03464 0.47535 1.00000
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