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Ba(Nd2H5)2

Alexandria ALEX

Alex-ID: agm006502696 · Space group: I4/m (#87)

Basic Information

Formula
Ba(Nd2H5)2
Alex-ID
agm006502696
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
220.62
ų
Cell a
6.8583
Å
Cell b
6.8583
Å
Cell c
6.8583
Å
α angle
99.76
°
β angle
99.76
°
γ angle
131.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Nd2H5)2
Ba
1.00 · 6.7%
Nd
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.6527
eV/atom
Corrected total energy
-63.2003
eV
Raw total energy
-63.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0661
eV
DOS at Fermi level
5.3267
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_100_spg87

Decomposition

NdH2 BaH2

Computed at

2024-02-26 10:33:51

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: agm006502696).

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 agm006502696
data_agm006502696
_cell_length_a     6.85829
_cell_length_b     6.85829
_cell_length_c     6.85829
_cell_angle_alpha  99.76182
_cell_angle_beta   99.76182
_cell_angle_gamma  131.36811
_cell_volume       220.61885
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.80136 0.40293 0.20429 1.00000
  Nd2 Nd 0.59707 0.80136 0.39842 1.00000
  Nd3 Nd 0.40293 0.19864 0.60158 1.00000
  Nd4 Nd 0.19864 0.59707 0.79571 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.05396 0.16109 0.67501 1.00000
  H3 H 0.83891 0.51392 0.89286 1.00000
  H4 H 0.62105 0.94604 0.10714 1.00000
  H5 H 0.48608 0.37895 0.32499 1.00000
  H6 H 0.94604 0.83891 0.32499 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.51392 0.62105 0.67501 1.00000
  H9 H 0.37895 0.05396 0.89286 1.00000
  H10 H 0.16109 0.48608 0.10714 1.00000
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