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La5SmTc3

Alexandria ALEX

Alex-ID: agm072287017 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
La5SmTc3
Alex-ID
agm072287017
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
263.92
ų
Cell a
6.2128
Å
Cell b
6.2128
Å
Cell c
7.8951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5SmTc3
La
5.00 · 55.6%
Sm
1.00 · 11.1%
Tc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
0.1502
eV/atom
Corrected total energy
-59.1069
eV
Raw total energy
-59.1069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8426
Total magnetisation
0.5132
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

LaSm2Tc SmTc2 La4Tc

Computed at

2024-09-24 22:08:47.371636

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: agm072287017).

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 agm072287017
data_agm072287017
_cell_length_a     6.21284
_cell_length_b     6.21284
_cell_length_c     7.89505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.91589
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.66667 0.33333 0.77500 1.00000
  La3 La 0.33333 0.66667 0.22500 1.00000
  La4 La 0.33333 0.66667 0.77500 1.00000
  La5 La 0.66667 0.33333 0.22500 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
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