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La2Nd7Ho3

Alexandria ALEX

Alex-ID: agm005606602 · Space group: P2/m (#10)

Basic Information

Formula
La2Nd7Ho3
Alex-ID
agm005606602
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
415.80
ų
Cell a
3.5952
Å
Cell b
6.5221
Å
Cell c
18.3502
Å
α angle
75.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd7Ho3
La
2.00 · 16.7%
Nd
7.00 · 58.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0684
eV/atom
Corrected total energy
-56.1765
eV
Raw total energy
-56.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.2535
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NdHo2 La3Nd5 Nd

Computed at

2023-06-13 09:10:32.693056

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: agm005606602).

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 agm005606602
data_agm005606602
_cell_length_a     3.59517
_cell_length_b     6.52206
_cell_length_c     18.35025
_cell_angle_alpha  75.09394
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.79563
_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 0.50000 0.61082 0.33030 1.00000
  La2 La 0.50000 0.38918 0.66970 1.00000
  Nd1 Nd 0.50000 0.23753 0.50412 1.00000
  Nd2 Nd 0.50000 0.76247 0.49588 1.00000
  Nd3 Nd 0.00000 0.55748 0.16356 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.44252 0.83644 1.00000
  Nd6 Nd 0.50000 0.93927 0.83126 1.00000
  Nd7 Nd 0.50000 0.06073 0.16874 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.11381 0.34129 1.00000
  Ho3 Ho 0.00000 0.88619 0.65871 1.00000
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