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La2Nd3Ho5

Alexandria ALEX

Alex-ID: agm005606559 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Nd3Ho5
Alex-ID
agm005606559
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
675.44
ų
Cell a
9.2722
Å
Cell b
9.2758
Å
Cell c
11.2624
Å
α angle
123.34
°
β angle
123.33
°
γ angle
70.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Ho5
La
4.00 · 20.0%
Nd
6.00 · 30.0%
Ho
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-90.6048
eV
Raw total energy
-90.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
29.4246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

NdHo2 La3Nd5 LaHo2

Computed at

2023-06-24 19:31:58.355108

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: agm005606559).

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 agm005606559
data_agm005606559
_cell_length_a     9.27219
_cell_length_b     9.27579
_cell_length_c     11.26245
_cell_angle_alpha  123.33547
_cell_angle_beta   123.32816
_cell_angle_gamma  70.45138
_cell_volume       675.43799
_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 0.76826 0.02210 0.74517 1.00000
  La2 La 0.23174 0.97790 0.25483 1.00000
  La3 La 0.47692 0.72308 0.74517 1.00000
  La4 La 0.52308 0.27692 0.25483 1.00000
  Nd1 Nd 0.22818 0.97818 0.95636 1.00000
  Nd2 Nd 0.77182 0.02182 0.04364 1.00000
  Nd3 Nd 0.72762 0.48194 0.25360 1.00000
  Nd4 Nd 0.27238 0.51806 0.74640 1.00000
  Nd5 Nd 0.02599 0.77167 0.25360 1.00000
  Nd6 Nd 0.97401 0.22833 0.74640 1.00000
  Ho1 Ho 0.27351 0.52351 0.04702 1.00000
  Ho2 Ho 0.72649 0.47649 0.95298 1.00000
  Ho3 Ho 0.02770 0.77769 0.55539 1.00000
  Ho4 Ho 0.52746 0.27746 0.55492 1.00000
  Ho5 Ho 0.97230 0.22231 0.44461 1.00000
  Ho6 Ho 0.47254 0.72254 0.44508 1.00000
  Ho7 Ho 0.87152 0.61457 0.73210 1.00000
  Ho8 Ho 0.12848 0.38543 0.26790 1.00000
  Ho9 Ho 0.36059 0.11753 0.73210 1.00000
  Ho10 Ho 0.63941 0.88247 0.26790 1.00000
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