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NdY7Ho4

Alexandria ALEX

Alex-ID: agm003665367 · Space group: C2/m (#12)

Basic Information

Formula
NdY7Ho4
Alex-ID
agm003665367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.33
ų
Cell a
5.8743
Å
Cell b
11.6290
Å
Cell c
6.7185
Å
α angle
82.76
°
β angle
64.08
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY7Ho4
Nd
1.00 · 8.3%
Y
7.00 · 58.3%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2863
eV/atom
Corrected total energy
-64.8924
eV
Raw total energy
-64.8924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
22.2678
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2022-04-20 18:27:48.608351

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: agm003665367).

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 agm003665367
data_agm003665367
_cell_length_a     5.87426
_cell_length_b     11.62902
_cell_length_c     6.71852
_cell_angle_alpha  82.76277
_cell_angle_beta   64.07662
_cell_angle_gamma  75.37043
_cell_volume       399.32807
_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
  Y1 Y 0.78951 0.92226 0.49871 1.00000
  Y2 Y 0.21049 0.07774 0.50129 1.00000
  Y3 Y 0.05818 0.67131 0.21234 1.00000
  Y4 Y 0.94182 0.32869 0.78766 1.00000
  Y5 Y 0.36478 0.50397 0.76648 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63522 0.49603 0.23352 1.00000
  Ho1 Ho 0.63424 0.22558 0.50595 1.00000
  Ho2 Ho 0.36576 0.77442 0.49405 1.00000
  Ho3 Ho 0.74985 0.68388 0.81641 1.00000
  Ho4 Ho 0.25015 0.31612 0.18359 1.00000
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