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Zr6As3H

Alexandria ALEX

Alex-ID: agm003575552 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Zr6As3H
Alex-ID
agm003575552
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
400.45
ų
Cell a
5.9719
Å
Cell b
8.2586
Å
Cell c
8.2586
Å
α angle
100.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6As3H
Zr
12.00 · 60.0%
As
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.7035
eV/atom
Corrected total energy
-151.0242
eV
Raw total energy
-151.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
17.2310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_298_spg36

Decomposition

Zr7As4 Zr3As ZrH2

Computed at

2022-03-29 08:34:39.600221

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: agm003575552).

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 agm003575552
data_agm003575552
_cell_length_a     5.97190
_cell_length_b     8.25859
_cell_length_c     8.25859
_cell_angle_alpha  100.53036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.44886
_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 0.18880 0.70755 0.62771 1.00000
  Zr2 Zr 0.68880 0.62771 0.70755 1.00000
  Zr3 Zr 0.19519 0.44585 0.90375 1.00000
  Zr4 Zr 0.69519 0.90375 0.44585 1.00000
  Zr5 Zr 0.11472 0.05964 0.94036 1.00000
  Zr6 Zr 0.69592 0.23125 0.76875 1.00000
  Zr7 Zr 0.19592 0.76875 0.23125 1.00000
  Zr8 Zr 0.61472 0.94036 0.05964 1.00000
  Zr9 Zr 0.19519 0.09625 0.55415 1.00000
  Zr10 Zr 0.69519 0.55415 0.09625 1.00000
  Zr11 Zr 0.18880 0.37229 0.29245 1.00000
  Zr12 Zr 0.68880 0.29245 0.37229 1.00000
  As1 As 0.48690 0.93662 0.74196 1.00000
  As2 As 0.98690 0.74196 0.93662 1.00000
  As3 As 0.38207 0.39742 0.60258 1.00000
  As4 As 0.88207 0.60258 0.39742 1.00000
  As5 As 0.98690 0.06338 0.25804 1.00000
  As6 As 0.48690 0.25804 0.06338 1.00000
  H1 H 0.05087 0.21817 0.78183 1.00000
  H2 H 0.55087 0.78183 0.21817 1.00000
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