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Sm3TmIn4

Alexandria ALEX

Alex-ID: agm017390215 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm3TmIn4
Alex-ID
agm017390215
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.72
ų
Cell a
8.5304
Å
Cell b
8.5304
Å
Cell c
8.5304
Å
α angle
143.36
°
β angle
143.36
°
γ angle
52.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TmIn4
Sm
3.00 · 37.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4554
eV/atom
Corrected total energy
-33.3641
eV
Raw total energy
-33.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
4.1161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Sm3TmIn4

Computed at

2025-01-04 09:55:12

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: agm017390215).

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 agm017390215
data_agm017390215
_cell_length_a     8.53043
_cell_length_b     8.53043
_cell_length_c     8.53043
_cell_angle_alpha  143.36279
_cell_angle_beta   143.36279
_cell_angle_gamma  52.78121
_cell_volume       219.71851
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.24660 0.24660 0.00000 1.00000
  Sm3 Sm 0.75340 0.75340 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37788 0.87788 0.50000 1.00000
  In2 In 0.62212 0.12212 0.50000 1.00000
  In3 In 0.12212 0.62212 0.50000 1.00000
  In4 In 0.87788 0.37788 0.50000 1.00000
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