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La4PmNd6

Alexandria ALEX

Alex-ID: agm003663533 · Space group: P-6m2 (#187)

Basic Information

Formula
La4PmNd6
Alex-ID
agm003663533
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
398.84
ų
Cell a
3.6684
Å
Cell b
11.2046
Å
Cell c
11.2046
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmNd6
La
4.00 · 36.4%
Pm
1.00 · 9.1%
Nd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
0.1480
eV/atom
Corrected total energy
-51.4665
eV
Raw total energy
-51.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2022-04-08 11:25:42.832708

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: agm003663533).

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 agm003663533
data_agm003663533
_cell_length_a     3.66844
_cell_length_b     11.20457
_cell_length_c     11.20457
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.84378
_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 0.50000 0.84207 0.68415 1.00000
  La2 La 0.50000 0.31585 0.15793 1.00000
  La3 La 0.50000 0.84207 0.15793 1.00000
  La4 La 0.00000 0.33333 0.66667 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.53203 0.06406 1.00000
  Nd2 Nd 0.50000 0.63064 0.81532 1.00000
  Nd3 Nd 0.00000 0.53203 0.46797 1.00000
  Nd4 Nd 0.00000 0.93594 0.46797 1.00000
  Nd5 Nd 0.50000 0.18468 0.81532 1.00000
  Nd6 Nd 0.50000 0.18468 0.36936 1.00000
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