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La3Pr3Tm8

Alexandria ALEX

Alex-ID: agm005691722 · Space group: Immm (#71)

Basic Information

Formula
La3Pr3Tm8
Alex-ID
agm005691722
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.11
ų
Cell a
5.6851
Å
Cell b
9.8070
Å
Cell c
9.8070
Å
α angle
103.12
°
β angle
73.15
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr3Tm8
La
3.00 · 21.4%
Pr
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.1064
eV/atom
Corrected total energy
-63.4170
eV
Raw total energy
-63.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
22.0027
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La3Pr5 PrTm2 LaTm2

Computed at

2023-06-29 10:08:06.882083

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: agm005691722).

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 agm005691722
data_agm005691722
_cell_length_a     5.68514
_cell_length_b     9.80701
_cell_length_c     9.80700
_cell_angle_alpha  103.11509
_cell_angle_beta   73.15156
_cell_angle_gamma  73.15157
_cell_volume       471.11313
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.81006 0.18994 1.00000
  La3 La 1.00000 0.18994 0.81006 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.80375 0.19626 0.19626 1.00000
  Pr3 Pr 0.19625 0.80374 0.80374 1.00000
  Tm1 Tm 0.66206 0.11825 0.55765 1.00000
  Tm2 Tm 0.33794 0.88175 0.44235 1.00000
  Tm3 Tm 0.66206 0.55765 0.11825 1.00000
  Tm4 Tm 0.33794 0.44235 0.88175 1.00000
  Tm5 Tm 0.84068 0.76146 0.55715 1.00000
  Tm6 Tm 0.15932 0.23854 0.44285 1.00000
  Tm7 Tm 0.84068 0.55715 0.76146 1.00000
  Tm8 Tm 0.15932 0.44285 0.23854 1.00000
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