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NdHo4Cd

Alexandria ALEX

Alex-ID: agm003734985 · Space group: C2/c (#15)

Basic Information

Formula
NdHo4Cd
Alex-ID
agm003734985
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.67
ų
Cell a
6.0626
Å
Cell b
6.0626
Å
Cell c
11.7243
Å
α angle
75.52
°
β angle
75.52
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo4Cd
Nd
2.00 · 16.7%
Ho
8.00 · 66.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-48.2271
eV
Raw total energy
-48.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
17.1337
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_1166_spg15

Decomposition

Ho2Cd NdHo2

Computed at

2022-04-18 08:33:00.551111

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: agm003734985).

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 agm003734985
data_agm003734985
_cell_length_a     6.06257
_cell_length_b     6.06257
_cell_length_c     11.72435
_cell_angle_alpha  75.52191
_cell_angle_beta   75.52191
_cell_angle_gamma  60.10590
_cell_volume       357.66608
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.42376 0.24796 0.75072 1.00000
  Ho2 Ho 0.16469 0.67347 0.50361 1.00000
  Ho3 Ho 0.83531 0.32653 0.49639 1.00000
  Ho4 Ho 0.24796 0.42376 0.25072 1.00000
  Ho5 Ho 0.75204 0.57624 0.74928 1.00000
  Ho6 Ho 0.32653 0.83531 0.99639 1.00000
  Ho7 Ho 0.67347 0.16469 0.00361 1.00000
  Ho8 Ho 0.57624 0.75204 0.24928 1.00000
  Cd1 Cd 0.92219 0.07781 0.25000 1.00000
  Cd2 Cd 0.07781 0.92219 0.75000 1.00000
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