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Sm12Tl5In2

Alexandria ALEX

Alex-ID: agm003371354 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Tl5In2
Alex-ID
agm003371354
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
607.69
ų
Cell a
7.4388
Å
Cell b
9.5039
Å
Cell c
9.4090
Å
α angle
83.65
°
β angle
90.00
°
γ angle
113.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Tl5In2
Sm
12.00 · 63.2%
Tl
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
-0.1217
eV/atom
Corrected total energy
-76.3650
eV
Raw total energy
-76.3649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Sm4TlIn3 Sm2In Sm5Tl3

Computed at

2022-02-06 23:56:18.182879

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: agm003371354).

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 agm003371354
data_agm003371354
_cell_length_a     7.43881
_cell_length_b     9.50389
_cell_length_c     9.40896
_cell_angle_alpha  83.64568
_cell_angle_beta   90.00000
_cell_angle_gamma  113.03890
_cell_volume       607.69187
_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 0.95976 0.91952 0.19642 1.00000
  Sm2 Sm 0.07513 0.67180 0.91546 1.00000
  Sm3 Sm 0.59667 0.67180 0.91546 1.00000
  Sm4 Sm 0.10189 0.69788 0.50099 1.00000
  Sm5 Sm 0.59599 0.69788 0.50099 1.00000
  Sm6 Sm 0.49257 0.98514 0.68960 1.00000
  Sm7 Sm 0.50743 0.01486 0.31040 1.00000
  Sm8 Sm 0.89811 0.30212 0.49901 1.00000
  Sm9 Sm 0.40401 0.30212 0.49901 1.00000
  Sm10 Sm 0.92487 0.32820 0.08454 1.00000
  Sm11 Sm 0.40333 0.32820 0.08454 1.00000
  Sm12 Sm 0.04024 0.08048 0.80358 1.00000
  Tl1 Tl 0.22889 0.45778 0.74816 1.00000
  Tl2 Tl 0.30735 0.61470 0.22919 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69265 0.38530 0.77081 1.00000
  Tl5 Tl 0.77111 0.54222 0.25184 1.00000
  In1 In 0.68213 1.00000 1.00000 1.00000
  In2 In 0.31787 0.00000 0.00000 1.00000
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