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La3NdHo3

Alexandria ALEX

Alex-ID: agm005877292 · Space group: R-3 (#148)

Basic Information

Formula
La3NdHo3
Alex-ID
agm005877292
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.23
ų
Cell a
8.3578
Å
Cell b
8.3578
Å
Cell c
8.3578
Å
α angle
69.44
°
β angle
69.44
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdHo3
La
6.00 · 42.9%
Nd
2.00 · 14.3%
Ho
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-64.7362
eV
Raw total energy
-64.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
19.0268
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C3_413_spg148

Decomposition

La2Nd LaNd LaHo2

Computed at

2023-08-07 20:07:21.679527

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: agm005877292).

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 agm005877292
data_agm005877292
_cell_length_a     8.35777
_cell_length_b     8.35777
_cell_length_c     8.35777
_cell_angle_alpha  69.44146
_cell_angle_beta   69.44148
_cell_angle_gamma  69.44146
_cell_volume       494.22912
_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 0.73002 0.16482 0.87296 1.00000
  La2 La 0.16482 0.87296 0.73002 1.00000
  La3 La 0.87296 0.73002 0.16482 1.00000
  La4 La 0.12704 0.26998 0.83518 1.00000
  La5 La 0.83518 0.12704 0.26998 1.00000
  La6 La 0.26998 0.83518 0.12704 1.00000
  Nd1 Nd 0.40869 0.40869 0.40869 1.00000
  Nd2 Nd 0.59131 0.59131 0.59131 1.00000
  Ho1 Ho 0.68977 0.55426 0.97456 1.00000
  Ho2 Ho 0.97456 0.68977 0.55426 1.00000
  Ho3 Ho 0.55426 0.97456 0.68977 1.00000
  Ho4 Ho 0.44574 0.02544 0.31023 1.00000
  Ho5 Ho 0.02544 0.31023 0.44574 1.00000
  Ho6 Ho 0.31023 0.44574 0.02544 1.00000
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