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La6Pm5Nd

Alexandria ALEX

Alex-ID: agm006117597 · Space group: Immm (#71)

Basic Information

Formula
La6Pm5Nd
Alex-ID
agm006117597
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
429.45
ų
Cell a
5.2554
Å
Cell b
9.7896
Å
Cell c
9.7896
Å
α angle
107.06
°
β angle
105.59
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm5Nd
Pm
5.00 · 41.7%
Nd
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-57.8813
eV
Raw total energy
-57.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
22.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LaPm LaNd

Computed at

2023-08-29 22:34:03.236830

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: agm006117597).

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 agm006117597
data_agm006117597
_cell_length_a     5.25538
_cell_length_b     9.78958
_cell_length_c     9.78965
_cell_angle_alpha  107.06400
_cell_angle_beta   105.59108
_cell_angle_gamma  105.58969
_cell_volume       429.45195
_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
  Pm1 Pm 0.50000 0.16682 0.83318 1.00000
  Pm2 Pm 0.00000 0.33332 0.66668 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 1.00000 0.66668 0.33332 1.00000
  Pm5 Pm 0.50000 0.83318 0.16682 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  La1 La 0.25031 0.08356 0.41710 1.00000
  La2 La 0.74968 0.58290 0.91644 1.00000
  La3 La 0.75055 0.25056 0.25056 1.00000
  La4 La 0.24945 0.74944 0.74944 1.00000
  La5 La 0.25032 0.41710 0.08356 1.00000
  La6 La 0.74969 0.91644 0.58290 1.00000
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