Navigation

HEAS Data Platform · Materials Science Database

La4Pm2Nd5

Alexandria ALEX

Alex-ID: agm005644878 · Space group: C2/m (#12)

Basic Information

Formula
La4Pm2Nd5
Alex-ID
agm005644878
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.42
ų
Cell a
3.6185
Å
Cell b
12.0228
Å
Cell c
9.2723
Å
α angle
94.40
°
β angle
101.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm2Nd5
La
4.00 · 36.4%
Pm
2.00 · 18.2%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-52.2983
eV
Raw total energy
-52.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2023-06-21 22:40:15.486592

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: agm005644878).

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 agm005644878
data_agm005644878
_cell_length_a     3.61849
_cell_length_b     12.02280
_cell_length_c     9.27230
_cell_angle_alpha  94.39631
_cell_angle_beta   101.25194
_cell_angle_gamma  90.00000
_cell_volume       394.42226
_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 0.35892 0.20230 0.71785 1.00000
  La2 La 0.96242 0.73689 0.92484 1.00000
  La3 La 0.64108 0.79770 0.28215 1.00000
  La4 La 0.03758 0.26311 0.07516 1.00000
  Pm1 Pm 0.71602 0.35951 0.43204 1.00000
  Pm2 Pm 0.28398 0.64049 0.56796 1.00000
  Nd1 Nd 0.90407 0.45947 0.80813 1.00000
  Nd2 Nd 0.09593 0.54053 0.19187 1.00000
  Nd3 Nd 0.82178 0.92738 0.64356 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.17822 0.07262 0.35644 1.00000
Get direct link