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Sm2Tm2In2O

Alexandria ALEX

Alex-ID: agm024200420 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Tm2In2O
Alex-ID
agm024200420
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.68
ų
Cell a
4.6303
Å
Cell b
4.6303
Å
Cell c
8.9112
Å
α angle
74.93
°
β angle
105.07
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm2In2O
Sm
2.00 · 28.6%
Tm
2.00 · 28.6%
In
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-37.6081
eV
Raw total energy
-36.9059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
3.1433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

SmTm3In2 SmIn Sm3TmIn2 Tm2O3

Computed at

2025-05-07 18:05:53

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: agm024200420).

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 agm024200420
data_agm024200420
_cell_length_a     4.63033
_cell_length_b     4.63033
_cell_length_c     8.91120
_cell_angle_alpha  74.93372
_cell_angle_beta   105.06628
_cell_angle_gamma  90.01368
_cell_volume       177.68169
_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 0.16845 0.83155 0.33727 1.00000
  Sm2 Sm 0.83155 0.16845 0.66273 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  In1 In 0.36539 0.63461 0.73050 1.00000
  In2 In 0.63461 0.36539 0.26950 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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