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NdHo5Zn6

Alexandria ALEX

Alex-ID: agm062895489 · Space group: Immm (#71)

Basic Information

Formula
NdHo5Zn6
Alex-ID
agm062895489
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.97
ų
Cell a
8.7494
Å
Cell b
8.7494
Å
Cell c
8.7494
Å
α angle
146.40
°
β angle
131.76
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo5Zn6
Nd
1.00 · 8.3%
Ho
5.00 · 41.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3285
eV/atom
Corrected total energy
-39.2762
eV
Raw total energy
-39.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.6580
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd5HoZn6 HoZn

Computed at

2025-01-01 12:40:49

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: agm062895489).

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 agm062895489
data_agm062895489
_cell_length_a     8.74940
_cell_length_b     8.74940
_cell_length_c     8.74940
_cell_angle_alpha  146.39520
_cell_angle_beta   131.76372
_cell_angle_gamma  60.07042
_cell_volume       273.96596
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.33454 0.83454 0.50000 1.00000
  Ho2 Ho 0.16750 0.16750 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.83250 0.83250 0.00000 1.00000
  Ho5 Ho 0.66546 0.16546 0.50000 1.00000
  Zn1 Zn 0.92691 0.66985 0.25706 1.00000
  Zn2 Zn 0.41280 0.66985 0.74294 1.00000
  Zn3 Zn 0.76235 0.00000 0.76235 1.00000
  Zn4 Zn 0.23765 0.00000 0.23765 1.00000
  Zn5 Zn 0.58720 0.33015 0.25706 1.00000
  Zn6 Zn 0.07309 0.33015 0.74294 1.00000
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