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NdAl(FeH4)2

Alexandria ALEX

Alex-ID: agm007449487 · Space group: C2 (#5)

Basic Information

Formula
NdAl(FeH4)2
Alex-ID
agm007449487
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
89.35
ų
Cell a
4.3109
Å
Cell b
4.3109
Å
Cell c
6.1248
Å
α angle
69.33
°
β angle
69.33
°
γ angle
59.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl(FeH4)2
Nd
1.00 · 8.3%
Al
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.3515
eV/atom
Corrected total energy
-55.5786
eV
Raw total energy
-55.5786
eV

Electronic Structure

Indirect band gap
0.2239
eV
Direct band gap
0.8343
eV
DOS at Fermi level
0.3237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

AlFeH3 NdFeH5

Computed at

2024-10-15 10:39:51.698198

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: agm007449487).

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 agm007449487
data_agm007449487
_cell_length_a     4.31087
_cell_length_b     4.31087
_cell_length_c     6.12476
_cell_angle_alpha  69.33198
_cell_angle_beta   69.33198
_cell_angle_gamma  59.20353
_cell_volume       89.35267
_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 0.52728 0.47272 0.00000 1.00000
  Al1 Al 0.03343 0.96657 0.50000 1.00000
  Fe1 Fe 0.75686 0.66247 0.36477 1.00000
  Fe2 Fe 0.33753 0.24314 0.63523 1.00000
  H1 H 0.08836 0.05880 0.81564 1.00000
  H2 H 0.18013 0.47395 0.39672 1.00000
  H3 H 0.94120 0.91164 0.18436 1.00000
  H4 H 0.52605 0.81987 0.60328 1.00000
  H5 H 0.44491 0.89451 0.22026 1.00000
  H6 H 0.60111 0.04147 0.81183 1.00000
  H7 H 0.95853 0.39889 0.18817 1.00000
  H8 H 0.10549 0.55509 0.77974 1.00000
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