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La2Pr5Y12

Alexandria ALEX

Alex-ID: agm005653908 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr5Y12
Alex-ID
agm005653908
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
651.19
ų
Cell a
7.2433
Å
Cell b
15.0329
Å
Cell c
16.5109
Å
α angle
154.22
°
β angle
90.07
°
γ angle
103.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Y12
La
2.00 · 10.5%
Pr
5.00 · 26.3%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-109.3082
eV
Raw total energy
-109.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_257_spg12

Decomposition

La3Pr5 PrY2 LaY2

Computed at

2023-06-28 03:57:40.503901

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: agm005653908).

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 agm005653908
data_agm005653908
_cell_length_a     7.24335
_cell_length_b     15.03292
_cell_length_c     16.51090
_cell_angle_alpha  154.21707
_cell_angle_beta   90.07223
_cell_angle_gamma  103.86869
_cell_volume       651.18941
_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 0.75087 0.00015 0.00009 1.00000
  La2 La 0.24909 0.99978 0.99990 1.00000
  Pr1 Pr 0.25044 0.50091 0.50043 1.00000
  Pr2 Pr 0.49937 0.99717 0.40244 1.00000
  Pr3 Pr 0.00004 0.00007 0.49983 1.00000
  Pr4 Pr 0.50064 0.00286 0.59758 1.00000
  Pr5 Pr 0.74955 0.49907 0.49961 1.00000
  Y1 Y 0.95930 0.91751 0.11079 1.00000
  Y2 Y 0.01920 0.55954 0.95069 1.00000
  Y3 Y 0.54180 0.55904 0.95029 1.00000
  Y4 Y 0.04776 0.60633 0.39234 1.00000
  Y5 Y 0.55695 0.60612 0.39237 1.00000
  Y6 Y 0.54055 0.08234 0.88452 1.00000
  Y7 Y 0.45945 0.91765 0.11549 1.00000
  Y8 Y 0.95226 0.39364 0.60767 1.00000
  Y9 Y 0.44301 0.39386 0.60764 1.00000
  Y10 Y 0.98081 0.44049 0.04933 1.00000
  Y11 Y 0.45821 0.44098 0.04973 1.00000
  Y12 Y 0.04071 0.08250 0.88927 1.00000
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