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La2Y5Tm12

Alexandria ALEX

Alex-ID: agm005653969 · Space group: P-1 (#2)

Basic Information

Formula
La2Y5Tm12
Alex-ID
agm005653969
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
595.10
ų
Cell a
7.9037
Å
Cell b
9.3600
Å
Cell c
12.7578
Å
α angle
111.54
°
β angle
107.97
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y5Tm12
La
2.00 · 10.5%
Y
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-95.2367
eV
Raw total energy
-95.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_461_spg2

Decomposition

LaY2 YTm2 LaTm2

Computed at

2023-06-26 16:36:18.258708

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: agm005653969).

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 agm005653969
data_agm005653969
_cell_length_a     7.90373
_cell_length_b     9.36002
_cell_length_c     12.75784
_cell_angle_alpha  111.54327
_cell_angle_beta   107.96564
_cell_angle_gamma  120.49436
_cell_volume       595.09775
_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 0.73809 0.15818 0.18376 1.00000
  La2 La 0.26191 0.84182 0.81624 1.00000
  Y1 Y 0.21323 0.47204 0.55262 1.00000
  Y2 Y 0.52564 0.68371 0.13192 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.47436 0.31629 0.86808 1.00000
  Y5 Y 0.78677 0.52796 0.44738 1.00000
  Tm1 Tm 0.15899 0.10257 0.28904 1.00000
  Tm2 Tm 0.10179 0.73524 0.02659 1.00000
  Tm3 Tm 0.68563 0.78649 0.91984 1.00000
  Tm4 Tm 0.94992 0.63328 0.23623 1.00000
  Tm5 Tm 0.37078 0.58185 0.34325 1.00000
  Tm6 Tm 0.42349 0.94795 0.60309 1.00000
  Tm7 Tm 0.57651 0.05205 0.39691 1.00000
  Tm8 Tm 0.05008 0.36672 0.76377 1.00000
  Tm9 Tm 0.62922 0.41815 0.65675 1.00000
  Tm10 Tm 0.89821 0.26476 0.97341 1.00000
  Tm11 Tm 0.31437 0.21351 0.08016 1.00000
  Tm12 Tm 0.84101 0.89743 0.71096 1.00000
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