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Sm6Tm3In

Alexandria ALEX

Alex-ID: agm003579014 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm6Tm3In
Alex-ID
agm003579014
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
634.72
ų
Cell a
3.5124
Å
Cell b
12.8340
Å
Cell c
14.3194
Å
α angle
100.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tm3In
Sm
12.00 · 60.0%
Tm
6.00 · 30.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-89.0967
eV
Raw total energy
-89.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
27.0506
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C6_300_spg11

Decomposition

SmTm2 Sm3In Sm

Computed at

2022-03-29 15:02:36.379469

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: agm003579014).

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 agm003579014
data_agm003579014
_cell_length_a     3.51242
_cell_length_b     12.83405
_cell_length_c     14.31938
_cell_angle_alpha  100.48515
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.71792
_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 0.75000 0.49047 0.69082 1.00000
  Sm2 Sm 0.25000 0.50953 0.30918 1.00000
  Sm3 Sm 0.75000 0.81077 0.07532 1.00000
  Sm4 Sm 0.25000 0.18923 0.92468 1.00000
  Sm5 Sm 0.75000 0.34171 0.11616 1.00000
  Sm6 Sm 0.25000 0.65829 0.88384 1.00000
  Sm7 Sm 0.75000 0.75081 0.30358 1.00000
  Sm8 Sm 0.25000 0.24919 0.69642 1.00000
  Sm9 Sm 0.75000 0.11355 0.46674 1.00000
  Sm10 Sm 0.25000 0.88645 0.53326 1.00000
  Sm11 Sm 0.75000 0.77065 0.71423 1.00000
  Sm12 Sm 0.25000 0.22935 0.28577 1.00000
  Tm1 Tm 0.75000 0.42134 0.90366 1.00000
  Tm2 Tm 0.25000 0.57866 0.09634 1.00000
  Tm3 Tm 0.75000 0.62842 0.50087 1.00000
  Tm4 Tm 0.25000 0.37158 0.49913 1.00000
  Tm5 Tm 0.75000 0.07195 0.10431 1.00000
  Tm6 Tm 0.25000 0.92805 0.89569 1.00000
  In1 In 0.75000 0.03192 0.72690 1.00000
  In2 In 0.25000 0.96808 0.27310 1.00000
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