Navigation

HEAS Data Platform · Materials Science Database

La2PmNd3

Alexandria ALEX

Alex-ID: agm014510044 · Space group: C2/c (#15)

Basic Information

Formula
La2PmNd3
Alex-ID
agm014510044
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
429.57
ų
Cell a
9.7937
Å
Cell b
9.7937
Å
Cell c
6.4174
Å
α angle
89.97
°
β angle
90.03
°
γ angle
135.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmNd3
La
4.00 · 33.3%
Pm
2.00 · 16.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-57.6167
eV
Raw total energy
-57.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
22.5305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2025-04-15 06:06:19

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: agm014510044).

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 agm014510044
data_agm014510044
_cell_length_a     9.79366
_cell_length_b     9.79366
_cell_length_c     6.41743
_cell_angle_alpha  89.96598
_cell_angle_beta   90.03402
_cell_angle_gamma  135.74243
_cell_volume       429.57100
_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 0.45881 0.79144 0.08418 1.00000
  La2 La 0.20856 0.54119 0.58418 1.00000
  La3 La 0.79144 0.45881 0.41582 1.00000
  La4 La 0.54119 0.20856 0.91582 1.00000
  Pm1 Pm 0.87558 0.87558 0.25000 1.00000
  Pm2 Pm 0.12442 0.12442 0.75000 1.00000
  Nd1 Nd 0.62586 0.62586 0.75000 1.00000
  Nd2 Nd 0.37414 0.37414 0.25000 1.00000
  Nd3 Nd 0.70993 0.04095 0.58267 1.00000
  Nd4 Nd 0.04095 0.70993 0.91733 1.00000
  Nd5 Nd 0.95905 0.29007 0.08267 1.00000
  Nd6 Nd 0.29007 0.95905 0.41733 1.00000
Get direct link