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Sm4InTc

Alexandria ALEX

Alex-ID: agm069714489 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm4InTc
Alex-ID
agm069714489
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.93
ų
Cell a
8.8191
Å
Cell b
8.8191
Å
Cell c
6.3262
Å
α angle
73.55
°
β angle
106.45
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4InTc
Sm
8.00 · 66.7%
In
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-66.4643
eV
Raw total energy
-66.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0713
eV
DOS at Fermi level
11.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_850_spg2

Decomposition

Sm4InTc

Computed at

2024-11-27 00:24:28.559054

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: agm069714489).

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 agm069714489
data_agm069714489
_cell_length_a     8.81906
_cell_length_b     8.81906
_cell_length_c     6.32621
_cell_angle_alpha  73.54560
_cell_angle_beta   106.45440
_cell_angle_gamma  59.63703
_cell_volume       348.92947
_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 0.12964 0.63944 0.68634 1.00000
  Sm2 Sm 0.36056 0.87036 0.68634 1.00000
  Sm3 Sm 0.17782 0.17782 0.00000 1.00000
  Sm4 Sm 0.31427 0.68573 0.22937 1.00000
  Sm5 Sm 0.68573 0.31427 0.77063 1.00000
  Sm6 Sm 0.82218 0.82218 0.00000 1.00000
  Sm7 Sm 0.63944 0.12964 0.31366 1.00000
  Sm8 Sm 0.87036 0.36056 0.31366 1.00000
  In1 In 0.70172 0.70172 0.50000 1.00000
  In2 In 0.29828 0.29828 0.50000 1.00000
  Tc1 Tc 0.99640 0.00360 0.74508 1.00000
  Tc2 Tc 0.00360 0.99640 0.25492 1.00000
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