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La3Tm

Alexandria ALEX

Alex-ID: agm010191691 · Space group: R-3m (#166)

Basic Information

Formula
La3Tm
Alex-ID
agm010191691
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.33
ų
Cell a
9.8928
Å
Cell b
9.8928
Å
Cell c
9.8928
Å
α angle
44.00
°
β angle
44.00
°
γ angle
44.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tm
La
9.00 · 75.0%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-57.5641
eV
Raw total energy
-57.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
18.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1727_spg155

Decomposition

La7Tm LaTm2

Computed at

2024-05-10 01:27:45.923181

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: agm010191691).

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 agm010191691
data_agm010191691
_cell_length_a     9.89277
_cell_length_b     9.89277
_cell_length_c     9.89277
_cell_angle_alpha  43.99961
_cell_angle_beta   43.99961
_cell_angle_gamma  43.99961
_cell_volume       424.33191
_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 0.72442 0.72442 0.21885 1.00000
  La2 La 0.72442 0.21885 0.72442 1.00000
  La3 La 0.21885 0.72442 0.72442 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  La6 La 0.50000 0.00000 0.50000 1.00000
  La7 La 0.27558 0.78115 0.27558 1.00000
  La8 La 0.27558 0.27558 0.78115 1.00000
  La9 La 0.78115 0.27558 0.27558 1.00000
  Tm1 Tm 0.77648 0.77648 0.77648 1.00000
  Tm2 Tm 0.22352 0.22352 0.22352 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
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