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Sm(ThIr)2

Alexandria ALEX

Alex-ID: agm005906321 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm(ThIr)2
Alex-ID
agm005906321
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
246.69
ų
Cell a
3.9145
Å
Cell b
7.9386
Å
Cell c
7.9386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ThIr)2
Sm
2.00 · 20.0%
Th
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.7703
eV/atom
Corrected total energy
-82.2832
eV
Raw total energy
-82.2832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sm5Ir2 Th7Ir3 ThIr

Computed at

2023-08-04 09:39:36.608488

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: agm005906321).

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 agm005906321
data_agm005906321
_cell_length_a     3.91445
_cell_length_b     7.93858
_cell_length_c     7.93858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.69325
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.16433 0.66433 1.00000
  Th2 Th 0.50000 0.66433 0.83567 1.00000
  Th3 Th 0.50000 0.83567 0.33567 1.00000
  Th4 Th 0.50000 0.33567 0.16433 1.00000
  Ir1 Ir 0.00000 0.36427 0.86427 1.00000
  Ir2 Ir 0.00000 0.86427 0.63573 1.00000
  Ir3 Ir 0.00000 0.63573 0.13573 1.00000
  Ir4 Ir 0.00000 0.13573 0.36427 1.00000
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