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HEAS Data Platform · Materials Science Database

BaWI6

Alexandria ALEX

Alex-ID: agm070971571 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BaWI6
Alex-ID
agm070971571
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,308.71
ų
Cell a
13.2167
Å
Cell b
13.2167
Å
Cell c
13.2167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaWI6
Ba
4.00 · 12.5%
W
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.6146
eV/atom
Corrected total energy
-116.3754
eV
Raw total energy
-116.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.1043
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

WI2 I BaI2

Computed at

2024-08-06 22:21:03.569350

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: agm070971571).

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 agm070971571
data_agm070971571
_cell_length_a     13.21671
_cell_length_b     13.21671
_cell_length_c     13.21671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2308.71376
_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 0.62500 0.62500 0.62500 1.00000
  Ba2 Ba 0.87500 0.37500 0.12500 1.00000
  Ba3 Ba 0.37500 0.12500 0.87500 1.00000
  Ba4 Ba 0.12500 0.87500 0.37500 1.00000
  W1 W 0.12500 0.12500 0.12500 1.00000
  W2 W 0.37500 0.87500 0.62500 1.00000
  W3 W 0.87500 0.62500 0.37500 1.00000
  W4 W 0.62500 0.37500 0.87500 1.00000
  I1 I 0.87712 0.63327 0.16460 1.00000
  I2 I 0.62288 0.36673 0.66460 1.00000
  I3 I 0.12288 0.13327 0.33540 1.00000
  I4 I 0.37712 0.86673 0.83540 1.00000
  I5 I 0.16460 0.87712 0.63327 1.00000
  I6 I 0.66460 0.62288 0.36673 1.00000
  I7 I 0.33540 0.12288 0.13327 1.00000
  I8 I 0.83540 0.37712 0.86673 1.00000
  I9 I 0.63327 0.16460 0.87712 1.00000
  I10 I 0.36673 0.66460 0.62288 1.00000
  I11 I 0.13327 0.33540 0.12288 1.00000
  I12 I 0.86673 0.83540 0.37712 1.00000
  I13 I 0.88327 0.62712 0.58540 1.00000
  I14 I 0.61673 0.37288 0.08540 1.00000
  I15 I 0.38327 0.87288 0.41460 1.00000
  I16 I 0.11673 0.12712 0.91460 1.00000
  I17 I 0.12712 0.91460 0.11673 1.00000
  I18 I 0.87288 0.41460 0.38327 1.00000
  I19 I 0.37288 0.08540 0.61673 1.00000
  I20 I 0.62712 0.58540 0.88327 1.00000
  I21 I 0.41460 0.38327 0.87288 1.00000
  I22 I 0.91460 0.11673 0.12712 1.00000
  I23 I 0.58540 0.88327 0.62712 1.00000
  I24 I 0.08540 0.61673 0.37288 1.00000
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