Navigation

HEAS Data Platform · Materials Science Database

La2Pr5Tm2

Alexandria ALEX

Alex-ID: agm009730137 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pr5Tm2
Alex-ID
agm009730137
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.80
ų
Cell a
6.3559
Å
Cell b
6.3559
Å
Cell c
15.1321
Å
α angle
69.60
°
β angle
69.60
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Tm2
La
2.00 · 22.2%
Pr
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-42.5196
eV
Raw total energy
-42.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1087_spg12

Decomposition

La3Pr5 PrTm2 Pr

Computed at

2024-05-14 09:28:15.944010

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: agm009730137).

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 agm009730137
data_agm009730137
_cell_length_a     6.35589
_cell_length_b     6.35589
_cell_length_c     15.13212
_cell_angle_alpha  69.60067
_cell_angle_beta   69.60067
_cell_angle_gamma  33.56711
_cell_volume       314.79841
_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 0.78112 0.78112 0.88619 1.00000
  La2 La 0.21888 0.21888 0.11381 1.00000
  Pr1 Pr 0.65845 0.65845 0.34019 1.00000
  Pr2 Pr 0.34155 0.34155 0.65981 1.00000
  Pr3 Pr 0.43826 0.43826 0.23038 1.00000
  Pr4 Pr 0.56174 0.56174 0.76962 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.11628 0.11628 0.55186 1.00000
  Tm2 Tm 0.88372 0.88372 0.44814 1.00000
Get direct link