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Ca2La5Pr12

Alexandria ALEX

Alex-ID: agm005685980 · Space group: C2/m (#12)

Basic Information

Formula
Ca2La5Pr12
Alex-ID
agm005685980
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
708.03
ų
Cell a
12.0137
Å
Cell b
9.0290
Å
Cell c
9.7716
Å
α angle
70.52
°
β angle
90.00
°
γ angle
131.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La5Pr12
Ca
2.00 · 10.5%
La
5.00 · 26.3%
Pr
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-83.8748
eV
Raw total energy
-83.8748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

La3Pr5 Ca Pr

Computed at

2023-06-23 04:47:06.322197

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: agm005685980).

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 agm005685980
data_agm005685980
_cell_length_a     12.01366
_cell_length_b     9.02905
_cell_length_c     9.77160
_cell_angle_alpha  70.52098
_cell_angle_beta   90.00001
_cell_angle_gamma  131.70367
_cell_volume       708.02993
_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
  Ca1 Ca 0.73500 0.00000 1.00000 1.00000
  Ca2 Ca 0.26500 1.00000 0.00000 1.00000
  La1 La 0.19325 0.38651 0.67171 1.00000
  La2 La 0.30976 0.61952 0.23483 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.69024 0.38048 0.76517 1.00000
  La5 La 0.80675 0.61349 0.32829 1.00000
  Pr1 Pr 0.12584 0.25167 0.05767 1.00000
  Pr2 Pr 0.05578 0.61595 0.80590 1.00000
  Pr3 Pr 0.56017 0.61595 0.80590 1.00000
  Pr4 Pr 0.16754 0.78487 0.42554 1.00000
  Pr5 Pr 0.61733 0.78487 0.42554 1.00000
  Pr6 Pr 0.42562 0.85124 0.77820 1.00000
  Pr7 Pr 0.57438 0.14876 0.22180 1.00000
  Pr8 Pr 0.83246 0.21513 0.57446 1.00000
  Pr9 Pr 0.38267 0.21513 0.57446 1.00000
  Pr10 Pr 0.94422 0.38405 0.19410 1.00000
  Pr11 Pr 0.43983 0.38405 0.19410 1.00000
  Pr12 Pr 0.87416 0.74833 0.94233 1.00000
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