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La12Sm2Tm5

Alexandria ALEX

Alex-ID: agm005686152 · Space group: C2/m (#12)

Basic Information

Formula
La12Sm2Tm5
Alex-ID
agm005686152
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.85
ų
Cell a
11.8036
Å
Cell b
8.8957
Å
Cell c
9.5435
Å
α angle
69.88
°
β angle
90.00
°
γ angle
131.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Sm2Tm5
La
12.00 · 63.2%
Sm
2.00 · 10.5%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-88.9607
eV
Raw total energy
-88.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

La5Sm LaSm LaTm2

Computed at

2023-06-25 21:34:12.482204

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: agm005686152).

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 agm005686152
data_agm005686152
_cell_length_a     11.80356
_cell_length_b     8.89566
_cell_length_c     9.54353
_cell_angle_alpha  69.88055
_cell_angle_beta   89.99999
_cell_angle_gamma  131.56314
_cell_volume       665.84829
_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 0.09662 0.19324 0.08178 1.00000
  La2 La 0.04747 0.56925 0.81301 1.00000
  La3 La 0.52178 0.56925 0.81301 1.00000
  La4 La 0.15387 0.79195 0.40623 1.00000
  La5 La 0.63808 0.79195 0.40623 1.00000
  La6 La 0.43768 0.87536 0.77481 1.00000
  La7 La 0.56232 0.12464 0.22519 1.00000
  La8 La 0.84613 0.20805 0.59377 1.00000
  La9 La 0.36192 0.20805 0.59377 1.00000
  La10 La 0.95253 0.43075 0.18699 1.00000
  La11 La 0.47822 0.43075 0.18699 1.00000
  La12 La 0.90338 0.80676 0.91822 1.00000
  Sm1 Sm 0.71261 1.00000 0.00000 1.00000
  Sm2 Sm 0.28738 0.00000 1.00000 1.00000
  Tm1 Tm 0.21902 0.43805 0.63619 1.00000
  Tm2 Tm 0.30251 0.60501 0.23296 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.69749 0.39499 0.76704 1.00000
  Tm5 Tm 0.78098 0.56195 0.36381 1.00000
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