Ba3(YI6)2
Alexandria ALEXAlex-ID: agm005247334 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba3(YI6)2
Alex-ID
agm005247334
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
3,147.86
ų
Cell a
14.1157
Å
Cell b
13.8565
Å
Cell c
20.4343
Å
α angle
51.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3(YI6)2
Ba
12.00 · 17.6%
Y
8.00 · 11.8%
I
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0616
eV/atom
Formation energy
-1.5521
eV/atom
Corrected total energy
-254.7230
eV
Raw total energy
-254.7230
eV
Electronic Structure
Indirect band gap
2.9007
eV
Direct band gap
2.9008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C12_9_spg14
Decomposition
YI3 BaI2
Computed at
2024-10-09 04:07:36
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: agm005247334).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005247334
data_agm005247334
_cell_length_a 14.11569
_cell_length_b 13.85649
_cell_length_c 20.43429
_cell_angle_alpha 51.96100
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3147.86151
_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 0.29351 0.18444 0.29310 1.00000
Ba2 Ba 0.92107 0.26226 0.18457 1.00000
Ba3 Ba 0.51769 0.26819 0.03288 1.00000
Ba4 Ba 0.01769 0.73181 0.46712 1.00000
Ba5 Ba 0.42107 0.73774 0.31543 1.00000
Ba6 Ba 0.79351 0.81556 0.20690 1.00000
Ba7 Ba 0.20649 0.18444 0.79310 1.00000
Ba8 Ba 0.57893 0.26226 0.68457 1.00000
Ba9 Ba 0.98231 0.26819 0.53288 1.00000
Ba10 Ba 0.48231 0.73181 0.96712 1.00000
Ba11 Ba 0.07893 0.73774 0.81543 1.00000
Ba12 Ba 0.70649 0.81556 0.70690 1.00000
Y1 Y 0.65231 0.83775 0.46028 1.00000
Y2 Y 0.30948 0.68753 0.63030 1.00000
Y3 Y 0.15231 0.16225 0.03972 1.00000
Y4 Y 0.80948 0.31247 0.86970 1.00000
Y5 Y 0.19052 0.68753 0.13030 1.00000
Y6 Y 0.84769 0.83775 0.96028 1.00000
Y7 Y 0.69052 0.31247 0.36970 1.00000
Y8 Y 0.34769 0.16225 0.53972 1.00000
I1 I 0.70591 0.03236 0.48228 1.00000
I2 I 0.41401 0.40587 0.10776 1.00000
I3 I 0.06739 0.05142 0.34963 1.00000
I4 I 0.09808 0.38379 0.02220 1.00000
I5 I 0.31074 0.68389 0.77837 1.00000
I6 I 0.86832 0.56374 0.80859 1.00000
I7 I 0.53080 0.73338 0.61928 1.00000
I8 I 0.49631 0.98551 0.33841 1.00000
I9 I 0.81526 0.70641 0.57734 1.00000
I10 I 0.10010 0.66493 0.65603 1.00000
I11 I 0.27109 0.73626 0.46163 1.00000
I12 I 0.79473 0.94116 0.31922 1.00000
I13 I 0.29473 0.05884 0.18078 1.00000
I14 I 0.77109 0.26374 0.03837 1.00000
I15 I 0.60010 0.33507 0.84397 1.00000
I16 I 0.31526 0.29359 0.92266 1.00000
I17 I 0.99631 0.01449 0.16159 1.00000
I18 I 0.03080 0.26662 0.88072 1.00000
I19 I 0.36832 0.43626 0.69141 1.00000
I20 I 0.59808 0.61621 0.47780 1.00000
I21 I 0.81074 0.31611 0.72163 1.00000
I22 I 0.56739 0.94858 0.15037 1.00000
I23 I 0.91401 0.59413 0.39224 1.00000
I24 I 0.20591 0.96764 0.01772 1.00000
I25 I 0.79409 0.03236 0.98228 1.00000
I26 I 0.08599 0.40587 0.60776 1.00000
I27 I 0.43261 0.05142 0.84963 1.00000
I28 I 0.18926 0.68389 0.27837 1.00000
I29 I 0.40192 0.38379 0.52220 1.00000
I30 I 0.63168 0.56374 0.30859 1.00000
I31 I 0.96920 0.73338 0.11928 1.00000
I32 I 0.00369 0.98551 0.83841 1.00000
I33 I 0.68474 0.70641 0.07734 1.00000
I34 I 0.39990 0.66493 0.15603 1.00000
I35 I 0.22891 0.73626 0.96163 1.00000
I36 I 0.70527 0.94116 0.81922 1.00000
I37 I 0.20527 0.05884 0.68078 1.00000
I38 I 0.72891 0.26374 0.53837 1.00000
I39 I 0.89990 0.33507 0.34397 1.00000
I40 I 0.18474 0.29359 0.42266 1.00000
I41 I 0.50369 0.01449 0.66159 1.00000
I42 I 0.46920 0.26662 0.38072 1.00000
I43 I 0.13168 0.43626 0.19141 1.00000
I44 I 0.68926 0.31611 0.22163 1.00000
I45 I 0.90192 0.61621 0.97780 1.00000
I46 I 0.93261 0.94858 0.65037 1.00000
I47 I 0.58599 0.59413 0.89224 1.00000
I48 I 0.29409 0.96764 0.51772 1.00000
