Navigation

HEAS Data Platform · Materials Science Database

La12Pr5Y2

Alexandria ALEX

Alex-ID: agm005674688 · Space group: P-1 (#2)

Basic Information

Formula
La12Pr5Y2
Alex-ID
agm005674688
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
690.50
ų
Cell a
6.4631
Å
Cell b
9.7310
Å
Cell c
12.8575
Å
α angle
72.55
°
β angle
66.83
°
γ angle
94.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr5Y2
La
12.00 · 63.2%
Pr
5.00 · 26.3%
Y
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0778
eV/atom
Corrected total energy
-94.4975
eV
Raw total energy
-94.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_411_spg2

Decomposition

La5Pr La2Pr LaY2

Computed at

2023-06-26 17:03:43.921670

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: agm005674688).

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 agm005674688
data_agm005674688
_cell_length_a     6.46313
_cell_length_b     9.73098
_cell_length_c     12.85749
_cell_angle_alpha  72.54941
_cell_angle_beta   66.82609
_cell_angle_gamma  94.69942
_cell_volume       690.50487
_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 0.11316 0.94813 0.86276 1.00000
  La2 La 0.20737 0.59211 0.02948 1.00000
  La3 La 0.21186 0.06163 0.54694 1.00000
  La4 La 0.64305 0.66377 0.11121 1.00000
  La5 La 0.66234 0.17306 0.62915 1.00000
  La6 La 0.24168 0.45086 0.40407 1.00000
  La7 La 0.75832 0.54914 0.59593 1.00000
  La8 La 0.35695 0.33623 0.88879 1.00000
  La9 La 0.33766 0.82694 0.37085 1.00000
  La10 La 0.79263 0.40789 0.97052 1.00000
  La11 La 0.78814 0.93837 0.45306 1.00000
  La12 La 0.88684 0.05187 0.13724 1.00000
  Pr1 Pr 0.29559 0.21298 0.22311 1.00000
  Pr2 Pr 0.75077 0.30973 0.30707 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.24923 0.69027 0.69293 1.00000
  Pr5 Pr 0.70441 0.78702 0.77689 1.00000
  Y1 Y 0.07376 0.30827 0.71636 1.00000
  Y2 Y 0.92624 0.69173 0.28364 1.00000
Get direct link