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La5NdP6

Alexandria ALEX

Alex-ID: agm034239335 · Space group: C2/m (#12)

Basic Information

Formula
La5NdP6
Alex-ID
agm034239335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.86
ų
Cell a
9.5242
Å
Cell b
9.5242
Å
Cell c
8.5198
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdP6
La
5.00 · 41.7%
Nd
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.5672
eV/atom
Corrected total energy
-80.6755
eV
Raw total energy
-80.6755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.2217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La5NdP6

Computed at

2024-12-11 21:54:20

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: agm034239335).

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 agm034239335
data_agm034239335
_cell_length_a     9.52420
_cell_length_b     9.52420
_cell_length_c     8.51976
_cell_angle_alpha  77.07765
_cell_angle_beta   102.92235
_cell_angle_gamma  154.15958
_cell_volume       327.86418
_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 0.50000 0.50000 1.00000
  La2 La 0.83354 0.16646 0.16610 1.00000
  La3 La 0.16646 0.83354 0.83390 1.00000
  La4 La 0.83391 0.16609 0.66773 1.00000
  La5 La 0.16609 0.83391 0.33227 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33465 0.66535 0.91752 1.00000
  P2 P 0.66653 0.33347 0.58335 1.00000
  P3 P 0.66535 0.33465 0.08248 1.00000
  P4 P 0.99987 0.00013 0.24682 1.00000
  P5 P 0.00013 0.99987 0.75318 1.00000
  P6 P 0.33347 0.66653 0.41665 1.00000
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