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HEAS Data Platform · Materials Science Database

La8Y3Tm2

Alexandria ALEX

Alex-ID: agm005602777 · Space group: C2/m (#12)

Basic Information

Formula
La8Y3Tm2
Alex-ID
agm005602777
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.50
ų
Cell a
6.1629
Å
Cell b
8.9596
Å
Cell c
8.9596
Å
α angle
83.57
°
β angle
74.16
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Y3Tm2
La
8.00 · 61.5%
Y
3.00 · 23.1%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-65.7711
eV
Raw total energy
-65.7711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

La7Tm LaY2 LaTm2

Computed at

2023-06-18 19:06:05.323402

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: agm005602777).

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 agm005602777
data_agm005602777
_cell_length_a     6.16294
_cell_length_b     8.95957
_cell_length_c     8.95957
_cell_angle_alpha  83.56760
_cell_angle_beta   74.16320
_cell_angle_gamma  74.16320
_cell_volume       457.50203
_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 0.21213 0.55607 0.55607 1.00000
  La2 La 0.78787 0.44393 0.44393 1.00000
  La3 La 0.92156 0.14593 0.14593 1.00000
  La4 La 0.07844 0.85407 0.85407 1.00000
  La5 La 0.65307 0.58596 0.08218 1.00000
  La6 La 0.65307 0.08218 0.58596 1.00000
  La7 La 0.34693 0.91782 0.41404 1.00000
  La8 La 0.34693 0.41404 0.91782 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 1.00000 0.25460 0.74540 1.00000
  Y3 Y 0.00000 0.74540 0.25460 1.00000
  Tm1 Tm 0.34613 0.29660 0.29660 1.00000
  Tm2 Tm 0.65387 0.70340 0.70340 1.00000
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