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La2Pm2Nd

Alexandria ALEX

Alex-ID: agm039405486 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Pm2Nd
Alex-ID
agm039405486
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.40
ų
Cell a
13.3212
Å
Cell b
13.3212
Å
Cell c
13.3212
Å
α angle
164.05
°
β angle
164.05
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Nd
La
2.00 · 40.0%
Pm
2.00 · 40.0%
Nd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-24.0385
eV
Raw total energy
-24.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2025-04-13 23:13:31

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: agm039405486).

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 agm039405486
data_agm039405486
_cell_length_a     13.32117
_cell_length_b     13.32117
_cell_length_c     13.32117
_cell_angle_alpha  164.05356
_cell_angle_beta   164.05356
_cell_angle_gamma  22.62567
_cell_volume       178.39520
_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 0.80088 0.80088 0.00000 1.00000
  La2 La 0.19912 0.19912 0.00000 1.00000
  Pm1 Pm 0.59817 0.59817 0.00000 1.00000
  Pm2 Pm 0.40183 0.40183 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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