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La5PrNd2

Alexandria ALEX

Alex-ID: agm017888504 · Space group: C2/m (#12)

Basic Information

Formula
La5PrNd2
Alex-ID
agm017888504
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
583.47
ų
Cell a
7.4435
Å
Cell b
7.4435
Å
Cell c
12.8977
Å
α angle
73.17
°
β angle
106.83
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrNd2
La
10.00 · 62.5%
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-77.7376
eV
Raw total energy
-77.7376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
28.7045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2815_spg12

Decomposition

La2Nd La2Pr LaNd

Computed at

2025-02-07 08:21:14

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: agm017888504).

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 agm017888504
data_agm017888504
_cell_length_a     7.44355
_cell_length_b     7.44355
_cell_length_c     12.89772
_cell_angle_alpha  73.16893
_cell_angle_beta   106.83107
_cell_angle_gamma  119.96190
_cell_volume       583.46985
_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 0.24980 0.25046 0.24956 1.00000
  La2 La 0.74954 0.75020 0.24956 1.00000
  La3 La 0.25046 0.24980 0.75044 1.00000
  La4 La 0.75020 0.74954 0.75044 1.00000
  La5 La 0.75023 0.24977 0.25011 1.00000
  La6 La 0.75036 0.24964 0.75139 1.00000
  La7 La 0.24964 0.75036 0.24861 1.00000
  La8 La 0.24977 0.75023 0.74989 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
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