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La5YTm

Alexandria ALEX

Alex-ID: agm003759134 · Space group: C2/c (#15)

Basic Information

Formula
La5YTm
Alex-ID
agm003759134
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
499.05
ų
Cell a
8.9858
Å
Cell b
8.9858
Å
Cell c
13.4438
Å
α angle
45.92
°
β angle
45.92
°
γ angle
44.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5YTm
La
10.00 · 71.4%
Y
2.00 · 14.3%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-69.2952
eV
Raw total energy
-69.2952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
20.9940
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC5_382_spg15

Decomposition

La7Tm LaY2 LaTm2

Computed at

2022-04-24 14:42:36.674663

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: agm003759134).

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 agm003759134
data_agm003759134
_cell_length_a     8.98579
_cell_length_b     8.98579
_cell_length_c     13.44378
_cell_angle_alpha  45.91897
_cell_angle_beta   45.91897
_cell_angle_gamma  44.08153
_cell_volume       499.04723
_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 0.74861 0.74696 0.09289 1.00000
  La2 La 0.33697 0.32799 0.59402 1.00000
  La3 La 0.74696 0.74861 0.59289 1.00000
  La4 La 0.23929 0.76071 0.25000 1.00000
  La5 La 0.67201 0.66303 0.90598 1.00000
  La6 La 0.32799 0.33697 0.09402 1.00000
  La7 La 0.76071 0.23929 0.75000 1.00000
  La8 La 0.25304 0.25139 0.40711 1.00000
  La9 La 0.66303 0.67201 0.40598 1.00000
  La10 La 0.25139 0.25304 0.90711 1.00000
  Y1 Y 0.76394 0.23606 0.25000 1.00000
  Y2 Y 0.23606 0.76394 0.75000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
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