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Be2AsH7

Alexandria ALEX

Alex-ID: agm006201808 · Space group: P1 (#1)

Basic Information

Formula
Be2AsH7
Alex-ID
agm006201808
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.72
ų
Cell a
9.6217
Å
Cell b
20.2823
Å
Cell c
9.0251
Å
α angle
16.66
°
β angle
14.77
°
γ angle
26.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2AsH7
Be
2.00 · 20.0%
As
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.0357
eV/atom
Corrected total energy
-35.1371
eV
Raw total energy
-35.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2583
eV
DOS at Fermi level
1.3486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1022_spg1

Decomposition

AsH9 AsH BeH2

Computed at

2023-10-19 19:35:31

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: agm006201808).

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 agm006201808
data_agm006201808
_cell_length_a     9.62174
_cell_length_b     20.28228
_cell_length_c     9.02513
_cell_angle_alpha  16.66381
_cell_angle_beta   14.77378
_cell_angle_gamma  26.87257
_cell_volume       113.72492
_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
  Be1 Be 0.75554 0.74132 0.67523 1.00000
  Be2 Be 0.25553 0.33463 0.19949 1.00000
  As1 As 0.17852 0.16731 0.40572 1.00000
  H1 H 0.56098 0.61600 0.28533 1.00000
  H2 H 0.26737 0.71972 0.12189 1.00000
  H3 H 0.48555 0.14095 0.81043 1.00000
  H4 H 0.33923 0.63787 0.81581 1.00000
  H5 H 0.66016 0.74927 0.24344 1.00000
  H6 H 0.36315 0.13716 0.86823 1.00000
  H7 H 0.63396 0.25578 0.07442 1.00000
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