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La6Nd5Ho

Alexandria ALEX

Alex-ID: agm006117622 · Space group: C2/m (#12)

Basic Information

Formula
La6Nd5Ho
Alex-ID
agm006117622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.15
ų
Cell a
6.3825
Å
Cell b
7.4207
Å
Cell c
9.7924
Å
α angle
67.72
°
β angle
89.39
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd5Ho
Nd
5.00 · 41.7%
Ho
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-57.7958
eV
Raw total energy
-57.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
21.3719
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La2Nd LaNd LaHo2

Computed at

2023-08-29 23:27:59.097881

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: agm006117622).

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 agm006117622
data_agm006117622
_cell_length_a     6.38253
_cell_length_b     7.42073
_cell_length_c     9.79237
_cell_angle_alpha  67.72337
_cell_angle_beta   89.38683
_cell_angle_gamma  89.91105
_cell_volume       429.15412
_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
  Nd1 Nd 0.66745 0.16619 0.66781 1.00000
  Nd2 Nd 0.33485 0.33331 0.33312 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66515 0.66669 0.66688 1.00000
  Nd5 Nd 0.33255 0.83381 0.33219 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83455 0.58522 0.33181 1.00000
  La2 La 0.83454 0.08326 0.33187 1.00000
  La3 La 0.50021 0.75238 0.99983 1.00000
  La4 La 0.49979 0.24762 0.00017 1.00000
  La5 La 0.16546 0.91674 0.66813 1.00000
  La6 La 0.16545 0.41478 0.66819 1.00000
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