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Ba4H2I5

Alexandria ALEX

Alex-ID: agm006347376 · Space group: C2/m (#12)

Basic Information

Formula
Ba4H2I5
Alex-ID
agm006347376
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.25
ų
Cell a
9.9077
Å
Cell b
9.9077
Å
Cell c
11.5440
Å
α angle
71.14
°
β angle
71.14
°
γ angle
28.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4H2I5
Ba
4.00 · 36.4%
H
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.3598
eV/atom
Corrected total energy
-36.8791
eV
Raw total energy
-36.8791
eV

Electronic Structure

Indirect band gap
0.3731
eV
Direct band gap
0.5651
eV
DOS at Fermi level
0.1067
Total magnetisation
1.0070
μB

Additional Information

Prototype ID

A2B4C5_84_spg2

Decomposition

BaHI Ba BaI2

Computed at

2024-02-23 22:19:38

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: agm006347376).

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 agm006347376
data_agm006347376
_cell_length_a     9.90770
_cell_length_b     9.90770
_cell_length_c     11.54402
_cell_angle_alpha  71.13753
_cell_angle_beta   71.13753
_cell_angle_gamma  28.10085
_cell_volume       503.24687
_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 0.62138 0.62138 0.94532 1.00000
  Ba2 Ba 0.01409 0.01409 0.72000 1.00000
  Ba3 Ba 0.37862 0.37862 0.05468 1.00000
  Ba4 Ba 0.98591 0.98591 0.28000 1.00000
  H1 H 0.50696 0.50696 0.84411 1.00000
  H2 H 0.49304 0.49304 0.15589 1.00000
  I1 I 0.18958 0.18958 0.71480 1.00000
  I2 I 0.81042 0.81042 0.28520 1.00000
  I3 I 0.16964 0.16964 0.12922 1.00000
  I4 I 0.50000 0.50000 0.50000 1.00000
  I5 I 0.83036 0.83036 0.87078 1.00000
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