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La2NdHo4

Alexandria ALEX

Alex-ID: agm045294392 · Space group: R-3m (#166)

Basic Information

Formula
La2NdHo4
Alex-ID
agm045294392
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.47
ų
Cell a
20.4022
Å
Cell b
20.4022
Å
Cell c
20.4022
Å
α angle
10.23
°
β angle
10.23
°
γ angle
10.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdHo4
La
2.00 · 28.6%
Nd
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-32.5897
eV
Raw total energy
-32.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

NdHo2 La3Nd5 LaHo2

Computed at

2025-05-03 11:43:23

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: agm045294392).

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 agm045294392
data_agm045294392
_cell_length_a     20.40223
_cell_length_b     20.40223
_cell_length_c     20.40223
_cell_angle_alpha  10.22725
_cell_angle_beta   10.22725
_cell_angle_gamma  10.22725
_cell_volume       232.47181
_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 0.57102 0.57102 0.57102 1.00000
  La2 La 0.42898 0.42898 0.42898 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.85647 0.85647 0.85647 1.00000
  Ho2 Ho 0.71396 0.71396 0.71396 1.00000
  Ho3 Ho 0.28604 0.28604 0.28604 1.00000
  Ho4 Ho 0.14353 0.14353 0.14353 1.00000
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