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La3SmIr2

Alexandria ALEX

Alex-ID: agm005688683 · Space group: C2/m (#12)

Basic Information

Formula
La3SmIr2
Alex-ID
agm005688683
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.38
ų
Cell a
8.8594
Å
Cell b
8.8594
Å
Cell c
12.0354
Å
α angle
59.49
°
β angle
59.49
°
γ angle
28.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmIr2
La
6.00 · 50.0%
Sm
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.6045
eV/atom
Corrected total energy
-81.7098
eV
Raw total energy
-81.7098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.6477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1067_spg12

Decomposition

La2Ir Sm5Ir3 La7Ir3

Computed at

2023-09-03 00:49:34.598185

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: agm005688683).

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 agm005688683
data_agm005688683
_cell_length_a     8.85940
_cell_length_b     8.85940
_cell_length_c     12.03543
_cell_angle_alpha  59.49092
_cell_angle_beta   59.49092
_cell_angle_gamma  28.20243
_cell_volume       380.38419
_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
  La1 La 0.94115 0.94115 0.19098 1.00000
  La2 La 0.05885 0.05885 0.80902 1.00000
  La3 La 0.31270 0.31270 0.05783 1.00000
  La4 La 0.68730 0.68730 0.94217 1.00000
  La5 La 0.18699 0.18699 0.43925 1.00000
  La6 La 0.81301 0.81301 0.56075 1.00000
  Sm1 Sm 0.56107 0.56107 0.31210 1.00000
  Sm2 Sm 0.43893 0.43893 0.68790 1.00000
  Ir1 Ir 0.12618 0.12618 0.12931 1.00000
  Ir2 Ir 0.87382 0.87382 0.87069 1.00000
  Ir3 Ir 0.37555 0.37555 0.37627 1.00000
  Ir4 Ir 0.62445 0.62445 0.62373 1.00000
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