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La4Pm4Nd3

Alexandria ALEX

Alex-ID: agm005697343 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La4Pm4Nd3
Alex-ID
agm005697343
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.42
ų
Cell a
3.6637
Å
Cell b
9.6993
Å
Cell c
12.4549
Å
α angle
112.92
°
β angle
98.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm4Nd3
La
4.00 · 36.4%
Pm
4.00 · 36.4%
Nd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.1212
eV/atom
Corrected total energy
-51.6960
eV
Raw total energy
-51.6960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2023-06-30 00:52:26.967112

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: agm005697343).

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 agm005697343
data_agm005697343
_cell_length_a     3.66366
_cell_length_b     9.69925
_cell_length_c     12.45489
_cell_angle_alpha  112.91570
_cell_angle_beta   98.45755
_cell_angle_gamma  90.00000
_cell_volume       402.42179
_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 0.64574 0.47528 0.29146 1.00000
  La2 La 0.35426 0.18382 0.70854 1.00000
  La3 La 0.35426 0.52472 0.70854 1.00000
  La4 La 0.64574 0.81618 0.29146 1.00000
  Pm1 Pm 0.73663 0.23664 0.47328 1.00000
  Pm2 Pm 0.26337 0.76336 0.52672 1.00000
  Pm3 Pm 0.50000 0.81340 1.00000 1.00000
  Pm4 Pm 0.50000 0.18660 0.00000 1.00000
  Nd1 Nd 0.89399 0.89398 0.78797 1.00000
  Nd2 Nd 0.10601 0.10602 0.21203 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
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