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Ba8As3I4N

Alexandria ALEX

Alex-ID: agm004735781 · Space group: R-3m (#166)

Basic Information

Formula
Ba8As3I4N
Alex-ID
agm004735781
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
649.48
ų
Cell a
9.4227
Å
Cell b
10.0485
Å
Cell c
9.4272
Å
α angle
118.03
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8As3I4N
Ba
8.00 · 50.0%
As
3.00 · 18.8%
I
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.3455
eV/atom
Corrected total energy
-65.0119
eV
Raw total energy
-65.0119
eV

Electronic Structure

Indirect band gap
1.1028
eV
Direct band gap
1.1028
eV
DOS at Fermi level
-0.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ba2IN2 Ba2N Ba3I3N Ba2AsI

Computed at

2023-02-05 00:34:34.743507

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: agm004735781).

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 agm004735781
data_agm004735781
_cell_length_a     9.42272
_cell_length_b     10.04848
_cell_length_c     9.42721
_cell_angle_alpha  118.02808
_cell_angle_beta   119.98425
_cell_angle_gamma  90.00000
_cell_volume       649.47595
_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 0.21633 0.69007 0.97383 1.00000
  Ba2 Ba 0.21901 0.69229 0.43802 1.00000
  Ba3 Ba 0.26454 0.29376 0.52908 1.00000
  Ba4 Ba 0.75750 0.69007 0.97383 1.00000
  Ba5 Ba 0.24250 0.30993 0.02617 1.00000
  Ba6 Ba 0.73546 0.70624 0.47092 1.00000
  Ba7 Ba 0.78099 0.30771 0.56198 1.00000
  Ba8 Ba 0.78367 0.30993 0.02617 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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