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La7PmNd12

Alexandria ALEX

Alex-ID: agm005793087 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
La7PmNd12
Alex-ID
agm005793087
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
769.26
ų
Cell a
9.9977
Å
Cell b
9.9977
Å
Cell c
9.9977
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7PmNd12
La
7.00 · 35.0%
Pm
1.00 · 5.0%
Nd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5611
eV/atom
Formation energy
0.5547
eV/atom
Corrected total energy
-85.4174
eV
Raw total energy
-85.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2023-07-16 00:04:23.210863

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: agm005793087).

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 agm005793087
data_agm005793087
_cell_length_a     9.99766
_cell_length_b     9.99766
_cell_length_c     9.99766
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       769.26057
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  La6 La 0.50000 0.00000 0.00000 1.00000
  La7 La 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50688 0.72586 0.78101 1.00000
  Nd2 Nd 0.94485 0.72586 0.21899 1.00000
  Nd3 Nd 0.49312 0.27414 0.21899 1.00000
  Nd4 Nd 0.05515 0.27414 0.78101 1.00000
  Nd5 Nd 0.78101 0.05515 0.27414 1.00000
  Nd6 Nd 0.78101 0.50688 0.72586 1.00000
  Nd7 Nd 0.21899 0.94485 0.72586 1.00000
  Nd8 Nd 0.21899 0.49312 0.27414 1.00000
  Nd9 Nd 0.72586 0.78101 0.50688 1.00000
  Nd10 Nd 0.27414 0.21899 0.49312 1.00000
  Nd11 Nd 0.72586 0.21899 0.94485 1.00000
  Nd12 Nd 0.27414 0.78101 0.05515 1.00000
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