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Nd3HfZn5

Alexandria ALEX

Alex-ID: agm072397965 · Space group: Cm (#8)

Basic Information

Formula
Nd3HfZn5
Alex-ID
agm072397965
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.19
ų
Cell a
6.0503
Å
Cell b
6.0503
Å
Cell c
9.0844
Å
α angle
62.95
°
β angle
62.95
°
γ angle
44.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HfZn5
Nd
3.00 · 33.3%
Hf
1.00 · 11.1%
Zn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-32.3619
eV
Raw total energy
-32.3619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1225_spg8

Decomposition

NdZn2 Hf2Zn NdZn

Computed at

2024-09-25 00:40:13.518213

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: agm072397965).

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 agm072397965
data_agm072397965
_cell_length_a     6.05029
_cell_length_b     6.05029
_cell_length_c     9.08441
_cell_angle_alpha  62.94538
_cell_angle_beta   62.94538
_cell_angle_gamma  44.26145
_cell_volume       202.18865
_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 0.90561 0.90561 0.98750 1.00000
  Nd2 Nd 0.54067 0.54067 0.64599 1.00000
  Nd3 Nd 0.93121 0.93121 0.36474 1.00000
  Hf1 Hf 0.20236 0.20236 0.96716 1.00000
  Zn1 Zn 0.76813 0.76813 0.75689 1.00000
  Zn2 Zn 0.63464 0.63464 0.27840 1.00000
  Zn3 Zn 0.24815 0.24815 0.62002 1.00000
  Zn4 Zn 0.53379 0.53379 0.07408 1.00000
  Zn5 Zn 0.24506 0.24506 0.30411 1.00000
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