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NdHo6Er5

Alexandria ALEX

Alex-ID: agm006118810 · Space group: C2/m (#12)

Basic Information

Formula
NdHo6Er5
Alex-ID
agm006118810
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.22
ų
Cell a
6.1112
Å
Cell b
6.1063
Å
Cell c
11.6977
Å
α angle
85.02
°
β angle
80.02
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo6Er5
Nd
1.00 · 8.3%
Ho
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-54.8063
eV
Raw total energy
-54.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
15.8435
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Ho7Er2 HoEr5 Nd2Ho7

Computed at

2023-09-02 08:51:56.905749

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: agm006118810).

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 agm006118810
data_agm006118810
_cell_length_a     6.11122
_cell_length_b     6.10629
_cell_length_c     11.69773
_cell_angle_alpha  85.02490
_cell_angle_beta   80.01994
_cell_angle_gamma  59.97331
_cell_volume       372.21928
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.58245 0.33401 0.25185 1.00000
  Ho2 Ho 0.08353 0.33401 0.74815 1.00000
  Ho3 Ho 0.74937 1.00000 0.74833 1.00000
  Ho4 Ho 0.25063 0.00000 0.25167 1.00000
  Ho5 Ho 0.91647 0.66599 0.25185 1.00000
  Ho6 Ho 0.41755 0.66599 0.74815 1.00000
  Er1 Er 0.16696 0.66607 0.50000 1.00000
  Er2 Er 0.33333 0.33333 1.00000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.66667 0.66667 0.00000 1.00000
  Er5 Er 0.83304 0.33393 0.50000 1.00000
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