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La2Nd5Ho4

Alexandria ALEX

Alex-ID: agm005645026 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd5Ho4
Alex-ID
agm005645026
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.43
ų
Cell a
3.6124
Å
Cell b
12.2500
Å
Cell c
9.3274
Å
α angle
107.05
°
β angle
101.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5Ho4
La
2.00 · 18.2%
Nd
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
0.1374
eV/atom
Corrected total energy
-50.5193
eV
Raw total energy
-50.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_708_spg12

Decomposition

NdHo2 La3Nd5 LaHo2

Computed at

2023-06-21 21:15:08.286511

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: agm005645026).

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 agm005645026
data_agm005645026
_cell_length_a     3.61242
_cell_length_b     12.24997
_cell_length_c     9.32737
_cell_angle_alpha  107.05304
_cell_angle_beta   101.16561
_cell_angle_gamma  89.99996
_cell_volume       386.42798
_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 0.67958 0.29975 0.35915 1.00000
  La2 La 0.32042 0.70025 0.64085 1.00000
  Nd1 Nd 0.89267 0.48163 0.78535 1.00000
  Nd2 Nd 0.10733 0.51837 0.21465 1.00000
  Nd3 Nd 0.83382 0.98697 0.66765 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.16618 0.01303 0.33235 1.00000
  Ho1 Ho 0.33070 0.23020 0.66141 1.00000
  Ho2 Ho 0.00540 0.75253 0.01080 1.00000
  Ho3 Ho 0.66930 0.76980 0.33859 1.00000
  Ho4 Ho 0.99460 0.24747 0.98920 1.00000
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