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La2PrNd6

Alexandria ALEX

Alex-ID: agm038879092 · Space group: C2/m (#12)

Basic Information

Formula
La2PrNd6
Alex-ID
agm038879092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.97
ų
Cell a
9.8825
Å
Cell b
9.8825
Å
Cell c
9.9119
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNd6
La
2.00 · 22.2%
Pr
1.00 · 11.1%
Nd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-43.2238
eV
Raw total energy
-43.2238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

PrNd2 La3PrNd4 Nd

Computed at

2025-01-15 00:56:11

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: agm038879092).

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 agm038879092
data_agm038879092
_cell_length_a     9.88253
_cell_length_b     9.88253
_cell_length_c     9.91186
_cell_angle_alpha  64.75718
_cell_angle_beta   115.24282
_cell_angle_gamma  158.26138
_cell_volume       322.96570
_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 0.33332 0.66668 0.00083 1.00000
  La2 La 0.66668 0.33332 0.99917 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85122 0.14878 0.33316 1.00000
  Nd2 Nd 0.14878 0.85122 0.66684 1.00000
  Nd3 Nd 0.81514 0.18486 0.66642 1.00000
  Nd4 Nd 0.18486 0.81514 0.33358 1.00000
  Nd5 Nd 0.51823 0.48177 0.33327 1.00000
  Nd6 Nd 0.48177 0.51823 0.66673 1.00000
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