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LaPm3Nd8

Alexandria ALEX

Alex-ID: agm006009331 · Space group: P-1 (#2)

Basic Information

Formula
LaPm3Nd8
Alex-ID
agm006009331
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.27
ų
Cell a
6.3931
Å
Cell b
8.2543
Å
Cell c
13.2648
Å
α angle
79.46
°
β angle
108.70
°
γ angle
49.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Nd8
La
1.00 · 8.3%
Pm
3.00 · 25.0%
Nd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-57.1689
eV
Raw total energy
-57.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
19.9695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_328_spg2

Decomposition

La3Nd5 Pm2Nd Nd

Computed at

2023-09-08 10:49:40.994658

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: agm006009331).

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 agm006009331
data_agm006009331
_cell_length_a     6.39306
_cell_length_b     8.25433
_cell_length_c     13.26483
_cell_angle_alpha  79.46052
_cell_angle_beta   108.69863
_cell_angle_gamma  49.58214
_cell_volume       424.26504
_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 0.12515 0.74741 0.62490 1.00000
  Pm1 Pm 0.37447 0.24661 0.87565 1.00000
  Pm2 Pm 0.87496 0.24831 0.37348 1.00000
  Pm3 Pm 0.62492 0.74749 0.12486 1.00000
  Nd1 Nd 0.79314 0.41298 0.95924 1.00000
  Nd2 Nd 0.54132 0.91449 0.70828 1.00000
  Nd3 Nd 0.95990 0.07992 0.79285 1.00000
  Nd4 Nd 0.29016 0.41505 0.45685 1.00000
  Nd5 Nd 0.70817 0.58046 0.54083 1.00000
  Nd6 Nd 0.04132 0.91386 0.20768 1.00000
  Nd7 Nd 0.20792 0.58113 0.04145 1.00000
  Nd8 Nd 0.45684 0.08197 0.29050 1.00000
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