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La(Nd5Ho2)2

Alexandria ALEX

Alex-ID: agm006002007 · Space group: I4/m (#87)

Basic Information

Formula
La(Nd5Ho2)2
Alex-ID
agm006002007
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
565.43
ų
Cell a
6.9129
Å
Cell b
9.6820
Å
Cell c
9.6820
Å
α angle
82.68
°
β angle
69.08
°
γ angle
69.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd5Ho2)2
La
1.00 · 6.7%
Nd
10.00 · 66.7%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5066
eV/atom
Formation energy
0.5040
eV/atom
Corrected total energy
-63.4054
eV
Raw total energy
-63.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3081
Total magnetisation
0.0142
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

NdHo2 La3Nd5 Nd

Computed at

2023-08-08 08:51:51.435273

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: agm006002007).

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 agm006002007
data_agm006002007
_cell_length_a     6.91286
_cell_length_b     9.68196
_cell_length_c     9.68196
_cell_angle_alpha  82.67793
_cell_angle_beta   69.08414
_cell_angle_gamma  69.08414
_cell_volume       565.42709
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.62621 0.41693 0.83903 1.00000
  Nd3 Nd 0.95686 0.16097 0.41693 1.00000
  Nd4 Nd 0.53476 0.83903 0.58307 1.00000
  Nd5 Nd 0.88217 0.58307 0.16097 1.00000
  Nd6 Nd 0.37379 0.58307 0.16097 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.11783 0.41693 0.83903 1.00000
  Nd9 Nd 0.46524 0.16097 0.41693 1.00000
  Nd10 Nd 0.04314 0.83903 0.58307 1.00000
  Ho1 Ho 0.43257 0.89049 0.24436 1.00000
  Ho2 Ho 0.67693 0.75564 0.89049 1.00000
  Ho3 Ho 0.32307 0.24436 0.10951 1.00000
  Ho4 Ho 0.56743 0.10951 0.75564 1.00000
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