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Ca2La5Pr6

Alexandria ALEX

Alex-ID: agm005659300 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca2La5Pr6
Alex-ID
agm005659300
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
972.64
ų
Cell a
3.6861
Å
Cell b
12.3871
Å
Cell c
21.3018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La5Pr6
Ca
4.00 · 15.4%
La
10.00 · 38.5%
Pr
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-111.9690
eV
Raw total energy
-111.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.9333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

LaPr La3Pr5 Ca

Computed at

2023-06-21 16:47:22.518329

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: agm005659300).

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 agm005659300
data_agm005659300
_cell_length_a     3.68609
_cell_length_b     12.38710
_cell_length_c     21.30181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       972.64035
_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 0.00000 0.33194 0.28567 1.00000
  Ca2 Ca 0.00000 0.66806 0.71433 1.00000
  Ca3 Ca 0.00000 0.83194 0.21433 1.00000
  Ca4 Ca 0.00000 0.16806 0.78567 1.00000
  La1 La 0.50000 0.29039 0.44995 1.00000
  La2 La 0.50000 0.70961 0.55005 1.00000
  La3 La 0.50000 0.79039 0.05005 1.00000
  La4 La 0.50000 0.20961 0.94995 1.00000
  La5 La 0.50000 0.59191 0.27972 1.00000
  La6 La 0.50000 0.40809 0.72028 1.00000
  La7 La 0.50000 0.09191 0.22028 1.00000
  La8 La 0.50000 0.90809 0.77972 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.07049 0.36245 1.00000
  Pr2 Pr 0.00000 0.92951 0.63755 1.00000
  Pr3 Pr 0.00000 0.57049 0.13755 1.00000
  Pr4 Pr 0.00000 0.42951 0.86245 1.00000
  Pr5 Pr 0.50000 0.31243 0.12451 1.00000
  Pr6 Pr 0.50000 0.68757 0.87549 1.00000
  Pr7 Pr 0.50000 0.81243 0.37549 1.00000
  Pr8 Pr 0.50000 0.18757 0.62451 1.00000
  Pr9 Pr 0.00000 0.55244 0.42281 1.00000
  Pr10 Pr 0.00000 0.44756 0.57719 1.00000
  Pr11 Pr 0.00000 0.05244 0.07719 1.00000
  Pr12 Pr 0.00000 0.94756 0.92281 1.00000
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