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SmTmIr

Alexandria ALEX

Alex-ID: agm005694042 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmTmIr
Alex-ID
agm005694042
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.96
ų
Cell a
4.5104
Å
Cell b
4.5104
Å
Cell c
7.9882
Å
α angle
106.41
°
β angle
106.41
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTmIr
Sm
2.00 · 33.3%
Tm
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.6087
eV/atom
Corrected total energy
-39.7644
eV
Raw total energy
-39.7644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.6454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Tm5Ir3 Sm5Ir2

Computed at

2023-06-18 11:14:20.414429

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: agm005694042).

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 agm005694042
data_agm005694042
_cell_length_a     4.51042
_cell_length_b     4.51042
_cell_length_c     7.98820
_cell_angle_alpha  106.41181
_cell_angle_beta   106.41181
_cell_angle_gamma  90.04037
_cell_volume       148.96415
_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 0.31527 0.31527 0.13031 1.00000
  Sm2 Sm 0.68473 0.68473 0.86969 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.87519 0.87519 0.25035 1.00000
  Ir2 Ir 0.12481 0.12481 0.74965 1.00000
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