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NdBe2ZnH8

Alexandria ALEX

Alex-ID: agm007382445 · Space group: R-3 (#148)

Basic Information

Formula
NdBe2ZnH8
Alex-ID
agm007382445
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
102.41
ų
Cell a
7.1093
Å
Cell b
7.1093
Å
Cell c
7.1093
Å
α angle
34.42
°
β angle
34.42
°
γ angle
34.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBe2ZnH8
Nd
1.00 · 8.3%
Be
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.1560
eV/atom
Corrected total energy
-41.2923
eV
Raw total energy
-41.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7942
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_1176_spg166

Decomposition

NdZn12 NdH3 BeH2 ZnH2

Computed at

2024-02-08 19:53:44

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: agm007382445).

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 agm007382445
data_agm007382445
_cell_length_a     7.10928
_cell_length_b     7.10928
_cell_length_c     7.10928
_cell_angle_alpha  34.41976
_cell_angle_beta   34.41976
_cell_angle_gamma  34.41976
_cell_volume       102.40612
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.25587 0.25587 0.25587 1.00000
  Be2 Be 0.74413 0.74413 0.74413 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18145 0.18145 0.18145 1.00000
  H2 H 0.60267 0.27573 0.93592 1.00000
  H3 H 0.81855 0.81855 0.81855 1.00000
  H4 H 0.93592 0.60267 0.27573 1.00000
  H5 H 0.06408 0.39733 0.72427 1.00000
  H6 H 0.27573 0.93592 0.60267 1.00000
  H7 H 0.72427 0.06408 0.39733 1.00000
  H8 H 0.39733 0.72427 0.06408 1.00000
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