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Nd4Ho2Zn

Alexandria ALEX

Alex-ID: agm017124101 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Ho2Zn
Alex-ID
agm017124101
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.52
ų
Cell a
16.6950
Å
Cell b
16.6950
Å
Cell c
16.6950
Å
α angle
167.48
°
β angle
167.48
°
γ angle
17.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho2Zn
Nd
4.00 · 57.1%
Ho
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-30.0081
eV
Raw total energy
-30.0080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.7188
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Ho2Zn Nd

Computed at

2025-04-20 02:20:32

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: agm017124101).

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 agm017124101
data_agm017124101
_cell_length_a     16.69495
_cell_length_b     16.69495
_cell_length_c     16.69495
_cell_angle_alpha  167.48388
_cell_angle_beta   167.48388
_cell_angle_gamma  17.73602
_cell_volume       218.52406
_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 0.05670 0.05670 0.00000 1.00000
  Nd2 Nd 0.94330 0.94330 0.00000 1.00000
  Nd3 Nd 0.36300 0.36300 0.00000 1.00000
  Nd4 Nd 0.63700 0.63700 0.00000 1.00000
  Ho1 Ho 0.21333 0.21333 0.00000 1.00000
  Ho2 Ho 0.78667 0.78667 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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