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La3Pm2Nd6Sm

Alexandria ALEX

Alex-ID: agm017575615 · Space group: P-31m (#162)

Basic Information

Formula
La3Pm2Nd6Sm
Alex-ID
agm017575615
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
425.31
ų
Cell a
6.4225
Å
Cell b
6.4225
Å
Cell c
11.9059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2Nd6Sm
La
3.00 · 25.0%
Pm
2.00 · 16.7%
Nd
6.00 · 50.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-57.6378
eV
Raw total energy
-57.6378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.9865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

La3Nd5 PmNd3Sm4 La3NdSm4 Pm2Nd

Computed at

2025-02-02 07:35:41

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: agm017575615).

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 agm017575615
data_agm017575615
_cell_length_a     6.42254
_cell_length_b     6.42254
_cell_length_c     11.90587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       425.31024
_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 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Nd1 Nd 0.00000 0.66674 0.24774 1.00000
  Nd2 Nd 0.66674 0.66674 0.75226 1.00000
  Nd3 Nd 0.00000 0.33326 0.75226 1.00000
  Nd4 Nd 0.66674 0.00000 0.24774 1.00000
  Nd5 Nd 0.33326 0.33326 0.24774 1.00000
  Nd6 Nd 0.33326 0.00000 0.75226 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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