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BaYI4

Alexandria ALEX

Alex-ID: agm002192609 · Space group: C2/c (#15)

Basic Information

Formula
BaYI4
Alex-ID
agm002192609
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
483.62
ų
Cell a
7.2174
Å
Cell b
8.9995
Å
Cell c
9.1902
Å
α angle
114.03
°
β angle
106.86
°
γ angle
102.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYI4
I
8.00 · 66.7%
Y
2.00 · 16.7%
Ba
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.4617
eV/atom
Corrected total energy
-46.7134
eV
Raw total energy
-46.7134
eV

Electronic Structure

Indirect band gap
0.3476
eV
Direct band gap
0.4721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

YI2 BaI2

Computed at

2018-06-18 16:24:53

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: agm002192609).

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 agm002192609
data_agm002192609
_cell_length_a     7.21738
_cell_length_b     8.99948
_cell_length_c     9.19023
_cell_angle_alpha  114.03174
_cell_angle_beta   106.85609
_cell_angle_gamma  102.12076
_cell_volume       483.62117
_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
  I1 I 0.01631 0.22455 0.87402 1.00000
  I2 I 0.35769 0.64948 0.87403 1.00000
  I3 I 0.98369 0.77545 0.12598 1.00000
  I4 I 0.64231 0.35052 0.12597 1.00000
  I5 I 0.35918 0.94371 0.66053 1.00000
  I6 I 0.80137 0.71682 0.66061 1.00000
  I7 I 0.64082 0.05629 0.33947 1.00000
  I8 I 0.19863 0.28318 0.33939 1.00000
  Y1 Y 0.25356 0.00360 0.00720 1.00000
  Y2 Y 0.74644 0.99640 0.99280 1.00000
  Ba1 Ba 0.38503 0.63501 0.26998 1.00000
  Ba2 Ba 0.61497 0.36499 0.73002 1.00000
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