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Ac3SmIr2

Alexandria ALEX

Alex-ID: agm005688752 · Space group: C2/m (#12)

Basic Information

Formula
Ac3SmIr2
Alex-ID
agm005688752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.20
ų
Cell a
4.3834
Å
Cell b
9.3095
Å
Cell c
11.2122
Å
α angle
80.02
°
β angle
78.72
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SmIr2
Ac
6.00 · 50.0%
Sm
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.5652
eV/atom
Corrected total energy
-76.3237
eV
Raw total energy
-76.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
11.4976
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Sm7Ir3 Sm5Ir3 Ac2Ir

Computed at

2023-08-25 01:11:05.898501

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: agm005688752).

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 agm005688752
data_agm005688752
_cell_length_a     4.38344
_cell_length_b     9.30955
_cell_length_c     11.21221
_cell_angle_alpha  80.01903
_cell_angle_beta   78.72408
_cell_angle_gamma  76.38369
_cell_volume       432.19565
_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
  Ac1 Ac 0.06084 0.07237 0.80597 1.00000
  Ac2 Ac 0.93916 0.92763 0.19403 1.00000
  Ac3 Ac 0.68674 0.67856 0.94797 1.00000
  Ac4 Ac 0.31326 0.32144 0.05203 1.00000
  Ac5 Ac 0.81612 0.81154 0.55624 1.00000
  Ac6 Ac 0.18388 0.18846 0.44376 1.00000
  Sm1 Sm 0.44300 0.41728 0.69673 1.00000
  Sm2 Sm 0.55700 0.58272 0.30327 1.00000
  Ir1 Ir 0.87633 0.38073 0.86659 1.00000
  Ir2 Ir 0.12367 0.61927 0.13341 1.00000
  Ir3 Ir 0.62472 0.12587 0.62468 1.00000
  Ir4 Ir 0.37528 0.87413 0.37532 1.00000
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