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La2SmTm6

Alexandria ALEX

Alex-ID: agm003486906 · Space group: C2/c (#15)

Basic Information

Formula
La2SmTm6
Alex-ID
agm003486906
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
582.67
ų
Cell a
6.3493
Å
Cell b
10.1791
Å
Cell c
10.1791
Å
α angle
88.26
°
β angle
70.57
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmTm6
La
4.00 · 22.2%
Sm
2.00 · 11.1%
Tm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
0.2025
eV/atom
Corrected total energy
-79.1692
eV
Raw total energy
-79.1692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
23.9706
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_1070_spg15

Decomposition

La3Sm5 Sm2Tm7 LaTm2

Computed at

2022-02-27 23:34:32.354336

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: agm003486906).

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 agm003486906
data_agm003486906
_cell_length_a     6.34934
_cell_length_b     10.17912
_cell_length_c     10.17912
_cell_angle_alpha  88.25931
_cell_angle_beta   70.56745
_cell_angle_gamma  70.56745
_cell_volume       582.67419
_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 0.16516 0.61133 0.68810 1.00000
  La2 La 0.33484 0.31190 0.38867 1.00000
  La3 La 0.83484 0.38867 0.31190 1.00000
  La4 La 0.66516 0.68810 0.61133 1.00000
  Sm1 Sm 0.25000 0.13103 0.86897 1.00000
  Sm2 Sm 0.75000 0.86897 0.13103 1.00000
  Tm1 Tm 0.40767 0.74681 0.36862 1.00000
  Tm2 Tm 0.09233 0.63138 0.25319 1.00000
  Tm3 Tm 0.59233 0.25319 0.63138 1.00000
  Tm4 Tm 0.90767 0.36862 0.74681 1.00000
  Tm5 Tm 0.79295 0.95772 0.44855 1.00000
  Tm6 Tm 0.70705 0.55145 0.04228 1.00000
  Tm7 Tm 0.20705 0.04228 0.55145 1.00000
  Tm8 Tm 0.29295 0.44855 0.95772 1.00000
  Tm9 Tm 0.31783 0.79958 0.94668 1.00000
  Tm10 Tm 0.18217 0.05332 0.20042 1.00000
  Tm11 Tm 0.68217 0.20042 0.05332 1.00000
  Tm12 Tm 0.81783 0.94668 0.79958 1.00000
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