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Ba5(AsH)2

Alexandria ALEX

Alex-ID: agm006514728 · Space group: Ima2 (#46)

Basic Information

Formula
Ba5(AsH)2
Alex-ID
agm006514728
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
668.56
ų
Cell a
11.4974
Å
Cell b
11.4974
Å
Cell c
11.4974
Å
α angle
141.48
°
β angle
134.43
°
γ angle
61.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(AsH)2
Ba
10.00 · 55.6%
As
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.7279
eV/atom
Corrected total energy
-63.8859
eV
Raw total energy
-63.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.0870
Total magnetisation
3.2396
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Ba5As3H Ba BaH2

Computed at

2024-02-26 11:45:35

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: agm006514728).

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 agm006514728
data_agm006514728
_cell_length_a     11.49739
_cell_length_b     11.49739
_cell_length_c     11.49739
_cell_angle_alpha  141.48091
_cell_angle_beta   134.43287
_cell_angle_gamma  61.15290
_cell_volume       668.56274
_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
  Ba1 Ba 0.21531 0.66054 0.02622 1.00000
  Ba2 Ba 0.36568 0.33946 0.55477 1.00000
  Ba3 Ba 0.71531 0.68909 0.55477 1.00000
  Ba4 Ba 0.86568 0.31091 0.02622 1.00000
  Ba5 Ba 0.20705 0.90478 0.82540 1.00000
  Ba6 Ba 0.92062 0.09522 0.30227 1.00000
  Ba7 Ba 0.70705 0.88165 0.30227 1.00000
  Ba8 Ba 0.42062 0.11835 0.82540 1.00000
  Ba9 Ba 0.76999 0.44958 0.71956 1.00000
  Ba10 Ba 0.26999 0.55042 0.32041 1.00000
  As1 As 0.05430 0.00000 0.05430 1.00000
  As2 As 0.55430 0.50000 0.05430 1.00000
  As3 As 0.06868 0.18646 0.75515 1.00000
  As4 As 0.56868 0.81354 0.88222 1.00000
  H1 H 0.65349 0.21086 0.61973 1.00000
  H2 H 0.40888 0.78914 0.44264 1.00000
  H3 H 0.15349 0.53376 0.44264 1.00000
  H4 H 0.90888 0.46624 0.61973 1.00000
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