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Zr2AsH6

Alexandria ALEX

Alex-ID: agm097760962 · Space group: Cm (#8)

Basic Information

Formula
Zr2AsH6
Alex-ID
agm097760962
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.01
ų
Cell a
3.5701
Å
Cell b
3.7124
Å
Cell c
6.9507
Å
α angle
73.38
°
β angle
75.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AsH6
Zr
2.00 · 22.2%
As
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.4007
eV/atom
Corrected total energy
-44.7908
eV
Raw total energy
-44.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_941_spg12

Decomposition

ZrAsH Zr4H15 H2

Computed at

2025-04-29 22:43:47

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: agm097760962).

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 agm097760962
data_agm097760962
_cell_length_a     3.57006
_cell_length_b     3.71236
_cell_length_c     6.95073
_cell_angle_alpha  73.38033
_cell_angle_beta   75.04540
_cell_angle_gamma  90.01461
_cell_volume       85.00885
_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
  Zr1 Zr 0.13270 0.91645 0.03944 1.00000
  Zr2 Zr 0.89042 0.18479 0.52577 1.00000
  As1 As 0.72704 0.52115 0.85120 1.00000
  H1 H 0.04872 0.33917 0.20704 1.00000
  H2 H 0.41889 0.00697 0.46894 1.00000
  H3 H 0.40713 0.52323 0.49269 1.00000
  H4 H 0.96656 0.76472 0.37221 1.00000
  H5 H 0.34164 0.41078 0.62268 1.00000
  H6 H 0.56689 0.83273 0.17003 1.00000
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