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La5(PrNd2)2

Alexandria ALEX

Alex-ID: agm005644692 · Space group: C2/m (#12)

Basic Information

Formula
La5(PrNd2)2
Alex-ID
agm005644692
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.38
ų
Cell a
6.0854
Å
Cell b
6.4778
Å
Cell c
10.6604
Å
α angle
95.97
°
β angle
106.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrNd2)2
La
5.00 · 45.5%
Pr
2.00 · 18.2%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-52.3461
eV
Raw total energy
-52.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

La2Pr La3PrNd4

Computed at

2023-06-22 01:19:53.303953

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: agm005644692).

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 agm005644692
data_agm005644692
_cell_length_a     6.08538
_cell_length_b     6.47784
_cell_length_c     10.66043
_cell_angle_alpha  95.96829
_cell_angle_beta   106.58399
_cell_angle_gamma  89.99997
_cell_volume       400.37735
_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 0.78571 0.60349 0.57143 1.00000
  La2 La 0.21429 0.39651 0.42857 1.00000
  La3 La 0.87728 0.14898 0.75457 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.12272 0.85102 0.24543 1.00000
  Pr1 Pr 0.40225 0.46817 0.80450 1.00000
  Pr2 Pr 0.59775 0.53183 0.19550 1.00000
  Nd1 Nd 0.30599 0.93433 0.61198 1.00000
  Nd2 Nd 0.95364 0.69351 0.90728 1.00000
  Nd3 Nd 0.69401 0.06567 0.38802 1.00000
  Nd4 Nd 0.04636 0.30649 0.09272 1.00000
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