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La3Pr2Tm

Alexandria ALEX

Alex-ID: agm022425275 · Space group: Cmcm (#63)

Basic Information

Formula
La3Pr2Tm
Alex-ID
agm022425275
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
425.81
ų
Cell a
9.8170
Å
Cell b
9.8170
Å
Cell c
11.9140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2Tm
La
6.00 · 50.0%
Pr
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-57.6209
eV
Raw total energy
-57.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.8935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2896_spg63

Decomposition

LaPr La2Pr LaTm2

Computed at

2025-02-27 10:41:40

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: agm022425275).

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 agm022425275
data_agm022425275
_cell_length_a     9.81698
_cell_length_b     9.81698
_cell_length_c     11.91402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.23169
_cell_volume       425.81127
_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 0.33089 0.66911 0.99617 1.00000
  La2 La 0.66911 0.33089 0.00383 1.00000
  La3 La 0.66911 0.33089 0.49617 1.00000
  La4 La 0.33089 0.66911 0.50383 1.00000
  La5 La 0.88657 0.11343 0.25000 1.00000
  La6 La 0.11343 0.88657 0.75000 1.00000
  Pr1 Pr 0.55799 0.44201 0.25000 1.00000
  Pr2 Pr 0.44201 0.55799 0.75000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.22302 0.77698 0.25000 1.00000
  Tm2 Tm 0.77698 0.22302 0.75000 1.00000
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