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La2Pr8Tm3

Alexandria ALEX

Alex-ID: agm005607715 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pr8Tm3
Alex-ID
agm005607715
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.73
ų
Cell a
6.1993
Å
Cell b
9.0319
Å
Cell c
9.0319
Å
α angle
82.55
°
β angle
72.33
°
γ angle
72.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr8Tm3
La
2.00 · 15.4%
Pr
8.00 · 61.5%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
0.1558
eV/atom
Corrected total energy
-59.5157
eV
Raw total energy
-59.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.9688
Total magnetisation
-0.0046
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La3Pr5 PrTm2 Pr

Computed at

2023-06-15 22:22:44.566099

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: agm005607715).

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 agm005607715
data_agm005607715
_cell_length_a     6.19930
_cell_length_b     9.03195
_cell_length_c     9.03195
_cell_angle_alpha  82.55101
_cell_angle_beta   72.33099
_cell_angle_gamma  72.33099
_cell_volume       458.73405
_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 0.33961 0.31242 0.31242 1.00000
  La2 La 0.66039 0.68758 0.68758 1.00000
  Pr1 Pr 0.23543 0.58546 0.58546 1.00000
  Pr2 Pr 0.76457 0.41454 0.41454 1.00000
  Pr3 Pr 0.88782 0.13754 0.13754 1.00000
  Pr4 Pr 0.11218 0.86246 0.86246 1.00000
  Pr5 Pr 0.65402 0.60102 0.07944 1.00000
  Pr6 Pr 0.65402 0.07944 0.60102 1.00000
  Pr7 Pr 0.34598 0.92056 0.39898 1.00000
  Pr8 Pr 0.34598 0.39898 0.92056 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 1.00000 0.26190 0.73810 1.00000
  Tm3 Tm 0.00000 0.73810 0.26190 1.00000
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