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Ba4AsH2

Alexandria ALEX

Alex-ID: agm006417152 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba4AsH2
Alex-ID
agm006417152
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
471.76
ų
Cell a
10.3234
Å
Cell b
8.8352
Å
Cell c
8.2493
Å
α angle
74.26
°
β angle
55.46
°
γ angle
50.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AsH2
Ba
8.00 · 57.1%
As
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-45.3813
eV
Raw total energy
-45.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.0893
Total magnetisation
3.9578
μB

Additional Information

Prototype ID

AB2C4_660_spg70

Decomposition

Ba5As3H Ba BaH2

Computed at

2024-02-26 16:56:54

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: agm006417152).

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 agm006417152
data_agm006417152
_cell_length_a     10.32336
_cell_length_b     8.83520
_cell_length_c     8.24926
_cell_angle_alpha  74.26142
_cell_angle_beta   55.46288
_cell_angle_gamma  50.27570
_cell_volume       471.75612
_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 0.11199 0.14608 0.01553 1.00000
  Ba2 Ba 0.64386 0.67456 0.65371 1.00000
  Ba3 Ba 0.72640 0.01553 0.14608 1.00000
  Ba4 Ba 0.57544 0.60614 0.22213 1.00000
  Ba5 Ba 0.59629 0.22213 0.60614 1.00000
  Ba6 Ba 0.02787 0.65371 0.67456 1.00000
  Ba7 Ba 0.10392 0.13801 0.52360 1.00000
  Ba8 Ba 0.23447 0.52360 0.13801 1.00000
  As1 As 0.24060 0.75940 0.75940 1.00000
  As2 As 0.49060 0.00940 0.00940 1.00000
  H1 H 0.42803 0.39482 0.35593 1.00000
  H2 H 0.82122 0.35593 0.39482 1.00000
  H3 H 0.85518 0.82197 0.42878 1.00000
  H4 H 0.89407 0.42878 0.82197 1.00000
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