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La3(Pm2Nd)4

Alexandria ALEX

Alex-ID: agm003385261 · Space group: C2/m (#12)

Basic Information

Formula
La3(Pm2Nd)4
Alex-ID
agm003385261
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.91
ų
Cell a
6.9805
Å
Cell b
9.4949
Å
Cell c
9.4949
Å
α angle
87.20
°
β angle
111.64
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Pm2Nd)4
La
3.00 · 20.0%
Pm
8.00 · 53.3%
Nd
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3290
eV/atom
Formation energy
0.3234
eV/atom
Corrected total energy
-67.0254
eV
Raw total energy
-67.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8453
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2022-02-23 07:47:59.584922

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: agm003385261).

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 agm003385261
data_agm003385261
_cell_length_a     6.98045
_cell_length_b     9.49486
_cell_length_c     9.49486
_cell_angle_alpha  87.19967
_cell_angle_beta   111.64433
_cell_angle_gamma  111.64433
_cell_volume       540.91424
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.52737 0.26817 0.26817 1.00000
  Pm2 Pm 0.00000 0.64488 0.35512 1.00000
  Pm3 Pm 0.99752 0.26604 0.26604 1.00000
  Pm4 Pm 0.50000 0.74094 0.25906 1.00000
  Pm5 Pm 0.50000 0.25906 0.74094 1.00000
  Pm6 Pm 0.00248 0.73396 0.73396 1.00000
  Pm7 Pm 0.00000 0.35512 0.64488 1.00000
  Pm8 Pm 0.47263 0.73183 0.73183 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
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