Navigation

HEAS Data Platform · Materials Science Database

Nd2Be2H5

Alexandria ALEX

Alex-ID: agm007298345 · Space group: C2 (#5)

Basic Information

Formula
Nd2Be2H5
Alex-ID
agm007298345
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.40
ų
Cell a
5.9344
Å
Cell b
5.9344
Å
Cell c
4.0266
Å
α angle
90.52
°
β angle
90.52
°
γ angle
44.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Be2H5
Nd
2.00 · 22.2%
Be
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.4236
eV/atom
Corrected total energy
-37.0086
eV
Raw total energy
-37.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_137_spg6

Decomposition

NdH3 Nd4H9 NdBe13

Computed at

2024-02-07 21:55:29

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: agm007298345).

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 agm007298345
data_agm007298345
_cell_length_a     5.93445
_cell_length_b     5.93445
_cell_length_c     4.02657
_cell_angle_alpha  90.52343
_cell_angle_beta   90.52343
_cell_angle_gamma  44.50587
_cell_volume       99.39892
_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 0.62256 0.67321 0.75332 1.00000
  Nd2 Nd 0.32679 0.37744 0.24668 1.00000
  Be1 Be 0.92121 0.95526 0.72847 1.00000
  Be2 Be 0.04474 0.07879 0.27153 1.00000
  H1 H 0.38295 0.95138 0.25685 1.00000
  H2 H 0.57893 0.10224 0.75286 1.00000
  H3 H 0.04862 0.61705 0.74315 1.00000
  H4 H 0.89776 0.42107 0.24714 1.00000
  H5 H 0.17107 0.82893 0.00000 1.00000
Get direct link