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LaPm5Nd

Alexandria ALEX

Alex-ID: agm005757138 · Space group: C2/c (#15)

Basic Information

Formula
LaPm5Nd
Alex-ID
agm005757138
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.38
ų
Cell a
6.9844
Å
Cell b
6.9844
Å
Cell c
13.9131
Å
α angle
61.79
°
β angle
61.79
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm5Nd
La
2.00 · 14.3%
Pm
10.00 · 71.4%
Nd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.1607
eV/atom
Corrected total energy
-64.6566
eV
Raw total energy
-64.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
20.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_452_spg15

Decomposition

LaPm Pm2Nd Pm

Computed at

2023-07-14 08:10:17.213836

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: agm005757138).

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 agm005757138
data_agm005757138
_cell_length_a     6.98444
_cell_length_b     6.98444
_cell_length_c     13.91315
_cell_angle_alpha  61.79441
_cell_angle_beta   61.79441
_cell_angle_gamma  59.96097
_cell_volume       492.38037
_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 0.72089 0.27911 0.75000 1.00000
  La2 La 0.27911 0.72089 0.25000 1.00000
  Pm1 Pm 0.15971 0.40300 0.74913 1.00000
  Pm2 Pm 0.64929 0.69603 0.50055 1.00000
  Pm3 Pm 0.40300 0.15971 0.24913 1.00000
  Pm4 Pm 0.15909 0.84091 0.75000 1.00000
  Pm5 Pm 0.30397 0.35071 0.99945 1.00000
  Pm6 Pm 0.69603 0.64929 0.00055 1.00000
  Pm7 Pm 0.84091 0.15909 0.25000 1.00000
  Pm8 Pm 0.59700 0.84029 0.75087 1.00000
  Pm9 Pm 0.35071 0.30397 0.49945 1.00000
  Pm10 Pm 0.84029 0.59700 0.25087 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
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