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La5Pm4Nd3

Alexandria ALEX

Alex-ID: agm005696140 · Space group: P-1 (#2)

Basic Information

Formula
La5Pm4Nd3
Alex-ID
agm005696140
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.59
ų
Cell a
7.3735
Å
Cell b
11.7153
Å
Cell c
13.3497
Å
α angle
151.33
°
β angle
56.35
°
γ angle
129.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm4Nd3
La
5.00 · 41.7%
Pm
4.00 · 33.3%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-57.7573
eV
Raw total energy
-57.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
21.5892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2023-06-29 13:28:47.398351

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: agm005696140).

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 agm005696140
data_agm005696140
_cell_length_a     7.37347
_cell_length_b     11.71528
_cell_length_c     13.34972
_cell_angle_alpha  151.33394
_cell_angle_beta   56.34794
_cell_angle_gamma  129.21648
_cell_volume       428.58587
_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 0.33442 0.66686 0.83237 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.74930 0.49990 0.99995 1.00000
  La4 La 0.25070 0.50010 0.00005 1.00000
  La5 La 0.66558 0.33314 0.16763 1.00000
  Pm1 Pm 0.91727 0.83280 0.66721 1.00000
  Pm2 Pm 0.83532 0.66940 0.83409 1.00000
  Pm3 Pm 0.16468 0.33060 0.16591 1.00000
  Pm4 Pm 0.08273 0.16720 0.33279 1.00000
  Nd1 Nd 0.58605 0.16743 0.33281 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41395 0.83257 0.66719 1.00000
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