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CaNb(Zn2H3)2

Alexandria ALEX

Alex-ID: agm007019148 · Space group: P6/mmm (#191)

Basic Information

Formula
CaNb(Zn2H3)2
Alex-ID
agm007019148
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
131.46
ų
Cell a
4.1644
Å
Cell b
4.1644
Å
Cell c
8.7529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb(Zn2H3)2
Ca
1.00 · 8.3%
Nb
1.00 · 8.3%
Zn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4228
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-34.7293
eV
Raw total energy
-34.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8867
Total magnetisation
0.7760
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

CaZnH4 NbH2 Zn

Computed at

2024-10-14 12:33:32.349246

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: agm007019148).

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 agm007019148
data_agm007019148
_cell_length_a     4.16440
_cell_length_b     4.16440
_cell_length_c     8.75292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.45872
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.23481 1.00000
  Zn2 Zn 0.33333 0.66667 0.23481 1.00000
  Zn3 Zn 0.33333 0.66667 0.76519 1.00000
  Zn4 Zn 0.66667 0.33333 0.76519 1.00000
  H1 H 0.50000 0.50000 0.41364 1.00000
  H2 H 0.50000 0.50000 0.58636 1.00000
  H3 H 0.50000 0.00000 0.41364 1.00000
  H4 H 0.00000 0.50000 0.41364 1.00000
  H5 H 0.50000 0.00000 0.58636 1.00000
  H6 H 0.00000 0.50000 0.58636 1.00000
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