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La8Pr2Tm3

Alexandria ALEX

Alex-ID: agm005607707 · Space group: C2/m (#12)

Basic Information

Formula
La8Pr2Tm3
Alex-ID
agm005607707
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.93
ų
Cell a
6.1492
Å
Cell b
9.0335
Å
Cell c
9.0335
Å
α angle
83.43
°
β angle
73.92
°
γ angle
73.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr2Tm3
La
8.00 · 61.5%
Pr
2.00 · 15.4%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-60.4809
eV
Raw total energy
-60.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La5Pr La2Pr LaTm2

Computed at

2023-06-15 23:10:33.300047

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: agm005607707).

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 agm005607707
data_agm005607707
_cell_length_a     6.14920
_cell_length_b     9.03353
_cell_length_c     9.03353
_cell_angle_alpha  83.43254
_cell_angle_beta   73.92296
_cell_angle_gamma  73.92297
_cell_volume       462.93408
_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 0.22590 0.55409 0.55409 1.00000
  La2 La 0.77410 0.44591 0.44591 1.00000
  La3 La 0.90875 0.14216 0.14216 1.00000
  La4 La 0.09125 0.85784 0.85784 1.00000
  La5 La 0.64349 0.59595 0.08463 1.00000
  La6 La 0.64349 0.08463 0.59595 1.00000
  La7 La 0.35651 0.91537 0.40405 1.00000
  La8 La 0.35651 0.40405 0.91537 1.00000
  Pr1 Pr 0.32966 0.29721 0.29721 1.00000
  Pr2 Pr 0.67034 0.70279 0.70279 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.25465 0.74535 1.00000
  Tm3 Tm 1.00000 0.74535 0.25465 1.00000
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