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NdAl4H8Rh

Alexandria ALEX

Alex-ID: agm007015826 · Space group: P1 (#1)

Basic Information

Formula
NdAl4H8Rh
Alex-ID
agm007015826
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.66
ų
Cell a
4.9558
Å
Cell b
5.2476
Å
Cell c
7.6247
Å
α angle
101.06
°
β angle
119.90
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl4H8Rh
Nd
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-55.9518
eV
Raw total energy
-55.9518
eV

Electronic Structure

Indirect band gap
0.7559
eV
Direct band gap
0.9530
eV
DOS at Fermi level
-0.0780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_514_spg1

Decomposition

Al5Rh2 NdAlH6 AlH3 AlRh

Computed at

2024-03-26 07:35:02.100671

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: agm007015826).

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 agm007015826
data_agm007015826
_cell_length_a     4.95584
_cell_length_b     5.24762
_cell_length_c     7.62466
_cell_angle_alpha  101.05616
_cell_angle_beta   119.89825
_cell_angle_gamma  102.72201
_cell_volume       156.65645
_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 0.75008 0.56035 0.47933 1.00000
  Al1 Al 0.14516 0.20895 0.69486 1.00000
  Al2 Al 0.68644 0.04111 0.11985 1.00000
  Al3 Al 0.54268 0.97809 0.69144 1.00000
  Al4 Al 0.11520 0.55583 0.97006 1.00000
  H1 H 0.11608 0.84877 0.15944 1.00000
  H2 H 0.15669 0.85796 0.85177 1.00000
  H3 H 0.16188 0.36784 0.18955 1.00000
  H4 H 0.58963 0.72145 0.15654 1.00000
  H5 H 0.68505 0.00709 0.51908 1.00000
  H6 H 0.93693 0.23117 0.40074 1.00000
  H7 H 0.32755 0.63439 0.51445 1.00000
  H8 H 0.68263 0.41398 0.73412 1.00000
  Rh1 Rh 0.10400 0.07299 0.01877 1.00000
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