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La6PrTm5

Alexandria ALEX

Alex-ID: agm006117794 · Space group: Immm (#71)

Basic Information

Formula
La6PrTm5
Alex-ID
agm006117794
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.39
ų
Cell a
5.2288
Å
Cell b
9.6405
Å
Cell c
9.6405
Å
α angle
108.77
°
β angle
105.71
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrTm5
Pr
1.00 · 8.3%
Tm
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-56.4192
eV
Raw total energy
-56.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La5Pr La2Pr LaTm2

Computed at

2023-08-30 00:51:24.727794

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: agm006117794).

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 agm006117794
data_agm006117794
_cell_length_a     5.22885
_cell_length_b     9.64055
_cell_length_c     9.64054
_cell_angle_alpha  108.76545
_cell_angle_beta   105.70767
_cell_angle_gamma  105.70770
_cell_volume       407.39414
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.16716 0.83284 1.00000
  Tm2 Tm 0.00000 0.33199 0.66802 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 1.00000 0.66801 0.33198 1.00000
  Tm5 Tm 0.50000 0.83284 0.16716 1.00000
  La1 La 0.25232 0.08536 0.41924 1.00000
  La2 La 0.74768 0.58076 0.91464 1.00000
  La3 La 0.75463 0.25460 0.25460 1.00000
  La4 La 0.24537 0.74540 0.74540 1.00000
  La5 La 0.25232 0.41924 0.08536 1.00000
  La6 La 0.74768 0.91464 0.58076 1.00000
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