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HEAS Data Platform · Materials Science Database

Sm2(TmIn)3

Alexandria ALEX

Alex-ID: agm010049372 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sm2(TmIn)3
Alex-ID
agm010049372
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
225.50
ų
Cell a
3.7373
Å
Cell b
5.4452
Å
Cell c
11.0811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(TmIn)3
Sm
2.00 · 25.0%
Tm
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.2864
eV/atom
Corrected total energy
-33.4615
eV
Raw total energy
-33.4615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
9.1846
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

SmTm3In2 SmIn

Computed at

2024-04-22 12:18:05.659023

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: agm010049372).

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 agm010049372
data_agm010049372
_cell_length_a     3.73729
_cell_length_b     5.44518
_cell_length_c     11.08109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.50292
_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 0.23790 1.00000
  Sm2 Sm 0.00000 0.00000 0.76210 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.26614 1.00000
  In2 In 0.50000 0.50000 0.73386 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
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