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La4Y3Tm2

Alexandria ALEX

Alex-ID: agm003336765 · Space group: C2/m (#12)

Basic Information

Formula
La4Y3Tm2
Alex-ID
agm003336765
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.28
ų
Cell a
5.1665
Å
Cell b
8.0807
Å
Cell c
8.1240
Å
α angle
107.33
°
β angle
108.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y3Tm2
La
4.00 · 44.4%
Y
3.00 · 33.3%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-47.7447
eV
Raw total energy
-47.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7619
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

La7Tm LaY2 LaTm2

Computed at

2022-02-02 08:01:23.001670

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: agm003336765).

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 agm003336765
data_agm003336765
_cell_length_a     5.16647
_cell_length_b     8.08070
_cell_length_c     8.12404
_cell_angle_alpha  107.33069
_cell_angle_beta   108.54044
_cell_angle_gamma  90.00000
_cell_volume       305.28040
_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 0.55479 0.32848 0.10958 1.00000
  La2 La 0.77655 0.66851 0.55309 1.00000
  La3 La 0.44521 0.67152 0.89042 1.00000
  La4 La 0.22345 0.33149 0.44691 1.00000
  Y1 Y 0.88777 0.32853 0.77554 1.00000
  Y2 Y 0.11223 0.67147 0.22446 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33162 0.99991 0.66324 1.00000
  Tm2 Tm 0.66838 0.00009 0.33676 1.00000
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