Navigation

HEAS Data Platform · Materials Science Database

La2Pm12Nd5

Alexandria ALEX

Alex-ID: agm003372084 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm12Nd5
Alex-ID
agm003372084
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
673.42
ų
Cell a
9.4120
Å
Cell b
12.6066
Å
Cell c
8.9068
Å
α angle
132.40
°
β angle
90.00
°
γ angle
111.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm12Nd5
La
2.00 · 10.5%
Pm
12.00 · 63.2%
Nd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
0.1242
eV/atom
Corrected total energy
-88.3636
eV
Raw total energy
-88.3636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

LaPm Pm2Nd

Computed at

2022-02-07 00:45:21.710596

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: agm003372084).

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 agm003372084
data_agm003372084
_cell_length_a     9.41201
_cell_length_b     12.60656
_cell_length_c     8.90683
_cell_angle_alpha  132.39549
_cell_angle_beta   90.00000
_cell_angle_gamma  111.91916
_cell_volume       673.42276
_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 0.66828 0.00000 0.00000 1.00000
  La2 La 0.33172 1.00000 1.00000 1.00000
  Pm1 Pm 0.06887 0.13773 0.26065 1.00000
  Pm2 Pm 0.03223 0.70551 0.94856 1.00000
  Pm3 Pm 0.67328 0.70551 0.94856 1.00000
  Pm4 Pm 0.17208 0.73568 0.41674 1.00000
  Pm5 Pm 0.56360 0.73568 0.41674 1.00000
  Pm6 Pm 0.55790 0.11580 0.77024 1.00000
  Pm7 Pm 0.44210 0.88420 0.22976 1.00000
  Pm8 Pm 0.82792 0.26432 0.58326 1.00000
  Pm9 Pm 0.43640 0.26432 0.58326 1.00000
  Pm10 Pm 0.96777 0.29449 0.05144 1.00000
  Pm11 Pm 0.32672 0.29449 0.05144 1.00000
  Pm12 Pm 0.93113 0.86227 0.73935 1.00000
  Nd1 Nd 0.28584 0.57168 0.60865 1.00000
  Nd2 Nd 0.23300 0.46601 0.89872 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76700 0.53399 0.10128 1.00000
  Nd5 Nd 0.71416 0.42832 0.39135 1.00000
Get direct link