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SmPaIr2

Alexandria ALEX

Alex-ID: agm005674791 · Space group: Pmmn (#59)

Basic Information

Formula
SmPaIr2
Alex-ID
agm005674791
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
187.80
ų
Cell a
4.3044
Å
Cell b
5.7478
Å
Cell c
7.5908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaIr2
Sm
2.00 · 25.0%
Pa
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8540
eV/atom
Corrected total energy
-70.8101
eV
Raw total energy
-70.8101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.8172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_133_spg53

Decomposition

SmPaIr2

Computed at

2023-07-13 13:16:46.635047

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: agm005674791).

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 agm005674791
data_agm005674791
_cell_length_a     4.30438
_cell_length_b     5.74778
_cell_length_c     7.59076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.80030
_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
  Sm1 Sm 0.25000 0.25000 0.57875 1.00000
  Sm2 Sm 0.75000 0.75000 0.42125 1.00000
  Pa1 Pa 0.75000 0.25000 0.08361 1.00000
  Pa2 Pa 0.25000 0.75000 0.91639 1.00000
  Ir1 Ir 0.25000 0.49949 0.22986 1.00000
  Ir2 Ir 0.75000 0.50051 0.77014 1.00000
  Ir3 Ir 0.75000 0.99949 0.77014 1.00000
  Ir4 Ir 0.25000 0.00051 0.22986 1.00000
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