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Nd8HfH4

Alexandria ALEX

Alex-ID: agm097422795 · Space group: Pm (#6)

Basic Information

Formula
Nd8HfH4
Alex-ID
agm097422795
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
310.98
ų
Cell a
3.5941
Å
Cell b
9.9680
Å
Cell c
10.0309
Å
α angle
120.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8HfH4
Nd
8.00 · 61.5%
Hf
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-63.4745
eV
Raw total energy
-63.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
11.4634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2130_spg1

Decomposition

Nd Hf NdH2

Computed at

2025-06-15 23:16:05

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: agm097422795).

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 agm097422795
data_agm097422795
_cell_length_a     3.59409
_cell_length_b     9.96804
_cell_length_c     10.03091
_cell_angle_alpha  120.07762
_cell_angle_beta   89.99870
_cell_angle_gamma  89.99719
_cell_volume       310.97758
_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 0.92309 0.29505 0.33175 1.00000
  Nd2 Nd 0.42320 0.97549 0.67382 1.00000
  Nd3 Nd 0.42307 0.61874 0.34733 1.00000
  Nd4 Nd 0.42296 0.64556 0.00261 1.00000
  Nd5 Nd 0.92301 0.28715 0.98805 1.00000
  Nd6 Nd 0.42305 0.30224 0.65660 1.00000
  Nd7 Nd 0.92309 0.95017 0.32492 1.00000
  Nd8 Nd 0.92312 0.67361 0.70988 1.00000
  Hf1 Hf 0.42311 0.98793 0.02223 1.00000
  H1 H 0.92313 0.10374 0.07482 1.00000
  H2 H 0.92319 0.11166 0.61240 1.00000
  H3 H 0.92293 0.49141 0.81447 1.00000
  H4 H 0.92304 0.55725 0.44111 1.00000
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