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Li(Sm3Tc)2

Alexandria ALEX

Alex-ID: agm005703604 · Space group: Immm (#71)

Basic Information

Formula
Li(Sm3Tc)2
Alex-ID
agm005703604
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
506.14
ų
Cell a
8.7012
Å
Cell b
8.7012
Å
Cell c
8.7012
Å
α angle
106.61
°
β angle
111.40
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Sm3Tc)2
Li
2.00 · 11.1%
Sm
12.00 · 66.7%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-101.5309
eV
Raw total energy
-101.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
16.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

SmTc2 Li Sm

Computed at

2023-07-08 14:51:01.363047

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: agm005703604).

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 agm005703604
data_agm005703604
_cell_length_a     8.70121
_cell_length_b     8.70121
_cell_length_c     8.70121
_cell_angle_alpha  106.60705
_cell_angle_beta   111.40471
_cell_angle_gamma  110.44087
_cell_volume       506.14444
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.52315 0.71316 0.80998 1.00000
  Sm2 Sm 0.47685 0.28683 0.19002 1.00000
  Sm3 Sm 0.09682 0.28684 0.80998 1.00000
  Sm4 Sm 0.90318 0.71317 0.19002 1.00000
  Sm5 Sm 0.79027 0.77759 0.56786 1.00000
  Sm6 Sm 0.20973 0.22241 0.43214 1.00000
  Sm7 Sm 0.20973 0.77759 0.98731 1.00000
  Sm8 Sm 0.79027 0.22241 0.01269 1.00000
  Sm9 Sm 0.70413 0.39352 0.68939 1.00000
  Sm10 Sm 0.29587 0.60648 0.31061 1.00000
  Sm11 Sm 0.29587 0.98527 0.68939 1.00000
  Sm12 Sm 0.70413 0.01473 0.31061 1.00000
  Tc1 Tc 0.50000 0.38558 0.88558 1.00000
  Tc2 Tc 0.50000 0.61442 0.11442 1.00000
  Tc3 Tc 0.62461 1.00000 0.62461 1.00000
  Tc4 Tc 0.37539 0.00000 0.37539 1.00000
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