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La5(PmNd6)2

Alexandria ALEX

Alex-ID: agm003372083 · Space group: C2/m (#12)

Basic Information

Formula
La5(PmNd6)2
Alex-ID
agm003372083
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
685.15
ų
Cell a
7.2866
Å
Cell b
10.1531
Å
Cell c
10.6314
Å
α angle
70.41
°
β angle
90.00
°
γ angle
111.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmNd6)2
La
5.00 · 26.3%
Pm
2.00 · 10.5%
Nd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.1539
eV/atom
Corrected total energy
-88.4835
eV
Raw total energy
-88.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_110_spg12

Decomposition

La3Nd5 Pm2Nd Nd

Computed at

2022-02-07 02:27:56.744355

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: agm003372083).

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 agm003372083
data_agm003372083
_cell_length_a     7.28659
_cell_length_b     10.15309
_cell_length_c     10.63139
_cell_angle_alpha  70.41191
_cell_angle_beta   90.00000
_cell_angle_gamma  111.02872
_cell_volume       685.15370
_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 0.18648 0.37296 0.81491 1.00000
  La2 La 0.32520 0.65039 0.21258 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.67480 0.34961 0.78742 1.00000
  La5 La 0.81352 0.62704 0.18509 1.00000
  Pm1 Pm 0.71880 0.00000 0.00000 1.00000
  Pm2 Pm 0.28120 1.00000 1.00000 1.00000
  Nd1 Nd 0.97323 0.94647 0.24275 1.00000
  Nd2 Nd 0.08872 0.68272 0.86819 1.00000
  Nd3 Nd 0.59400 0.68272 0.86819 1.00000
  Nd4 Nd 0.08665 0.66742 0.52354 1.00000
  Nd5 Nd 0.58077 0.66742 0.52354 1.00000
  Nd6 Nd 0.49916 0.99832 0.67363 1.00000
  Nd7 Nd 0.50084 0.00168 0.32637 1.00000
  Nd8 Nd 0.91335 0.33258 0.47646 1.00000
  Nd9 Nd 0.41923 0.33258 0.47646 1.00000
  Nd10 Nd 0.91128 0.31728 0.13181 1.00000
  Nd11 Nd 0.40600 0.31728 0.13181 1.00000
  Nd12 Nd 0.02677 0.05353 0.75725 1.00000
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