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La5Pm3Nd2

Alexandria ALEX

Alex-ID: agm005606499 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La5Pm3Nd2
Alex-ID
agm005606499
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
724.81
ų
Cell a
10.3137
Å
Cell b
10.2985
Å
Cell c
11.4340
Å
α angle
129.40
°
β angle
129.43
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm3Nd2
La
10.00 · 50.0%
Pm
6.00 · 30.0%
Nd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.1474
eV/atom
Corrected total energy
-93.9199
eV
Raw total energy
-93.9199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
35.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

LaPm LaNd

Computed at

2023-06-24 20:45:57.986858

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: agm005606499).

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 agm005606499
data_agm005606499
_cell_length_a     10.31369
_cell_length_b     10.29854
_cell_length_c     11.43401
_cell_angle_alpha  129.40165
_cell_angle_beta   129.43068
_cell_angle_gamma  65.86587
_cell_volume       724.81401
_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 0.27401 0.52401 0.04802 1.00000
  La2 La 0.72599 0.47599 0.95198 1.00000
  La3 La 0.02601 0.77601 0.55202 1.00000
  La4 La 0.51863 0.26863 0.53725 1.00000
  La5 La 0.97399 0.22399 0.44798 1.00000
  La6 La 0.48137 0.73137 0.46275 1.00000
  La7 La 0.88034 0.62949 0.75457 1.00000
  La8 La 0.11966 0.37051 0.24543 1.00000
  La9 La 0.37423 0.12509 0.75457 1.00000
  La10 La 0.62577 0.87491 0.24543 1.00000
  Pm1 Pm 0.23217 0.98217 0.96434 1.00000
  Pm2 Pm 0.76783 0.01783 0.03566 1.00000
  Pm3 Pm 0.72226 0.47212 0.24948 1.00000
  Pm4 Pm 0.27774 0.52788 0.75052 1.00000
  Pm5 Pm 0.02722 0.77736 0.24948 1.00000
  Pm6 Pm 0.97278 0.22264 0.75052 1.00000
  Nd1 Nd 0.78158 0.03215 0.75314 1.00000
  Nd2 Nd 0.21842 0.96785 0.24686 1.00000
  Nd3 Nd 0.47156 0.72099 0.75314 1.00000
  Nd4 Nd 0.52844 0.27901 0.24686 1.00000
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