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SmThIrCl

Alexandria ALEX

Alex-ID: agm005200944 · Space group: P3m1 (#156)

Basic Information

Formula
SmThIrCl
Alex-ID
agm005200944
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
121.51
ų
Cell a
4.2022
Å
Cell b
4.2019
Å
Cell c
8.9776
Å
α angle
103.38
°
β angle
103.53
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmThIrCl
Sm
1.00 · 25.0%
Th
1.00 · 25.0%
Ir
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-1.3525
eV/atom
Corrected total energy
-27.6709
eV
Raw total energy
-27.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_64_spg156

Decomposition

Th7Ir3 ThIr Sm3IrCl3

Computed at

2022-07-10 11:23:52.565052

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: agm005200944).

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 agm005200944
data_agm005200944
_cell_length_a     4.20220
_cell_length_b     4.20190
_cell_length_c     8.97760
_cell_angle_alpha  103.37801
_cell_angle_beta   103.52587
_cell_angle_gamma  120.00432
_cell_volume       121.51085
_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 0.42131 0.96013 0.69339 1.00000
  Th1 Th 0.12157 0.99241 0.06182 1.00000
  Ir1 Ir 0.27733 0.48224 0.88341 1.00000
  Cl1 Cl 0.05770 0.59602 0.33104 1.00000
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