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NdZn2FeH8

Alexandria ALEX

Alex-ID: agm007422809 · Space group: P-1 (#2)

Basic Information

Formula
NdZn2FeH8
Alex-ID
agm007422809
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.76
ų
Cell a
4.3196
Å
Cell b
4.6794
Å
Cell c
5.2231
Å
α angle
79.52
°
β angle
88.12
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn2FeH8
Nd
1.00 · 8.3%
Zn
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-44.3824
eV
Raw total energy
-44.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

ZnH2 NdFeH5 Zn

Computed at

2024-03-16 03:14:43.285190

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: agm007422809).

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 agm007422809
data_agm007422809
_cell_length_a     4.31957
_cell_length_b     4.67944
_cell_length_c     5.22313
_cell_angle_alpha  79.51600
_cell_angle_beta   88.11801
_cell_angle_gamma  89.65274
_cell_volume       103.75726
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.50104 0.86583 0.80416 1.00000
  Zn2 Zn 0.49896 0.13417 0.19584 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.74315 0.77689 0.13552 1.00000
  H2 H 0.18051 0.69640 0.03424 1.00000
  H3 H 0.08149 0.02696 0.29414 1.00000
  H4 H 0.25685 0.22311 0.86448 1.00000
  H5 H 0.81949 0.30360 0.96576 1.00000
  H6 H 0.91851 0.97304 0.70586 1.00000
  H7 H 0.50539 0.30430 0.44707 1.00000
  H8 H 0.49461 0.69570 0.55293 1.00000
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