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Y2AsH7

Alexandria ALEX

Alex-ID: agm006196874 · Space group: P1 (#1)

Basic Information

Formula
Y2AsH7
Alex-ID
agm006196874
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.88
ų
Cell a
3.7706
Å
Cell b
3.7324
Å
Cell c
9.2273
Å
α angle
113.21
°
β angle
75.60
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AsH7
Y
2.00 · 20.0%
H
7.00 · 70.0%
As
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.4545
eV/atom
Corrected total energy
-44.7983
eV
Raw total energy
-44.7983
eV

Electronic Structure

Indirect band gap
0.7775
eV
Direct band gap
1.2914
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1160_spg1

Decomposition

AsH9 YH3 YAs

Computed at

2023-10-17 03:25:28

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: agm006196874).

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 agm006196874
data_agm006196874
_cell_length_a     3.77064
_cell_length_b     3.73244
_cell_length_c     9.22730
_cell_angle_alpha  113.21428
_cell_angle_beta   75.60238
_cell_angle_gamma  120.26270
_cell_volume       102.87906
_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
  Y1 Y 0.43946 0.68655 0.69686 1.00000
  Y2 Y 0.25393 0.74463 0.34406 1.00000
  H1 H 0.94641 0.99686 0.24913 1.00000
  H2 H 0.14545 0.93055 0.94367 1.00000
  H3 H 0.78844 0.40965 0.74180 1.00000
  H4 H 0.60186 0.47573 0.40282 1.00000
  H5 H 0.17501 0.97016 0.61133 1.00000
  H6 H 0.71035 0.18820 0.00340 1.00000
  H7 H 0.98935 0.25554 0.48897 1.00000
  As1 As 0.18213 0.39951 0.98614 1.00000
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