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La2Nd5Ho2

Alexandria ALEX

Alex-ID: agm009339199 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd5Ho2
Alex-ID
agm009339199
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.15
ų
Cell a
6.3403
Å
Cell b
6.3403
Å
Cell c
10.9834
Å
α angle
73.39
°
β angle
73.39
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5Ho2
La
2.00 · 22.2%
Nd
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-42.6712
eV
Raw total energy
-42.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1240
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

NdHo2 La3Nd5 Nd

Computed at

2024-05-14 08:32:23.300927

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: agm009339199).

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 agm009339199
data_agm009339199
_cell_length_a     6.34034
_cell_length_b     6.34034
_cell_length_c     10.98338
_cell_angle_alpha  73.38717
_cell_angle_beta   73.38717
_cell_angle_gamma  48.31730
_cell_volume       313.14538
_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 0.66507 0.66507 0.11387 1.00000
  La2 La 0.33493 0.33493 0.88613 1.00000
  Nd1 Nd 0.67080 0.67080 0.77141 1.00000
  Nd2 Nd 0.32920 0.32920 0.22859 1.00000
  Nd3 Nd 0.00337 0.00337 0.66298 1.00000
  Nd4 Nd 0.99663 0.99663 0.33702 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66440 0.66440 0.44799 1.00000
  Ho2 Ho 0.33560 0.33560 0.55201 1.00000
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