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Nd5Ho6Er

Alexandria ALEX

Alex-ID: agm003678865 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ho6Er
Alex-ID
agm003678865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.26
ų
Cell a
11.8209
Å
Cell b
6.2232
Å
Cell c
6.2220
Å
α angle
59.99
°
β angle
84.98
°
γ angle
79.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ho6Er
Nd
5.00 · 41.7%
Ho
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-55.6914
eV
Raw total energy
-55.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
14.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Nd3(Ho2Er)2 NdHo2 Nd

Computed at

2022-04-10 00:32:42.500916

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: agm003678865).

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 agm003678865
data_agm003678865
_cell_length_a     11.82093
_cell_length_b     6.22321
_cell_length_c     6.22199
_cell_angle_alpha  59.99353
_cell_angle_beta   84.98352
_cell_angle_gamma  79.93005
_cell_volume       390.26107
_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 0.50000 0.16676 0.66648 1.00000
  Nd2 Nd 0.00000 0.33354 0.33292 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.66646 0.66708 1.00000
  Nd5 Nd 0.50000 0.83324 0.33352 1.00000
  Ho1 Ho 0.75131 0.08330 0.33266 1.00000
  Ho2 Ho 0.24869 0.58404 0.33266 1.00000
  Ho3 Ho 0.24893 0.24922 0.00000 1.00000
  Ho4 Ho 0.75107 0.75078 1.00000 1.00000
  Ho5 Ho 0.75131 0.41596 0.66734 1.00000
  Ho6 Ho 0.24869 0.91670 0.66734 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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