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LaPm3Nd5

Alexandria ALEX

Alex-ID: agm005959619 · Space group: C2/c (#15)

Basic Information

Formula
LaPm3Nd5
Alex-ID
agm005959619
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
657.90
ų
Cell a
6.5640
Å
Cell b
12.1564
Å
Cell c
11.5029
Å
α angle
130.01
°
β angle
90.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Nd5
La
2.00 · 11.1%
Pm
6.00 · 33.3%
Nd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
0.2594
eV/atom
Corrected total energy
-81.4128
eV
Raw total energy
-81.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
27.7263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

La3Nd5 Pm2Nd Nd

Computed at

2023-08-01 01:44:02.413499

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: agm005959619).

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 agm005959619
data_agm005959619
_cell_length_a     6.56404
_cell_length_b     12.15644
_cell_length_c     11.50294
_cell_angle_alpha  130.01085
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66320
_cell_volume       657.90176
_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 0.86609 0.00000 0.75000 1.00000
  La2 La 0.13391 0.00000 0.25000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.46422 0.32265 0.30730 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.53578 0.67735 0.69270 1.00000
  Pm5 Pm 0.85843 0.32265 0.80730 1.00000
  Pm6 Pm 0.14157 0.67735 0.19270 1.00000
  Nd1 Nd 0.40337 0.00000 0.75000 1.00000
  Nd2 Nd 0.64944 0.66155 0.02970 1.00000
  Nd3 Nd 0.86938 0.33802 0.12750 1.00000
  Nd4 Nd 0.35056 0.33845 0.97030 1.00000
  Nd5 Nd 0.53135 0.66198 0.37250 1.00000
  Nd6 Nd 0.59663 0.00000 0.25000 1.00000
  Nd7 Nd 0.01211 0.66155 0.52970 1.00000
  Nd8 Nd 0.98789 0.33845 0.47030 1.00000
  Nd9 Nd 0.46865 0.33802 0.62750 1.00000
  Nd10 Nd 0.13062 0.66198 0.87250 1.00000
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