BaYBr5
Alexandria ALEXAlex-ID: agm005236233 · Space group: P2_1/c (#14)
Basic Information
Formula
BaYBr5
Alex-ID
agm005236233
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,057.53
ų
Cell a
10.3116
Å
Cell b
13.0563
Å
Cell c
20.7140
Å
α angle
47.54
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaYBr5
Ba
8.00 · 14.3%
Y
8.00 · 14.3%
Br
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0533
eV/atom
Formation energy
-1.9766
eV/atom
Corrected total energy
-244.6889
eV
Raw total energy
-244.6889
eV
Electronic Structure
Indirect band gap
3.7933
eV
Direct band gap
3.7992
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC5_46_spg14
Decomposition
YBr3 BaBr2
Computed at
2024-10-04 05:11:09
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: agm005236233).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005236233
data_agm005236233
_cell_length_a 10.31155
_cell_length_b 13.05628
_cell_length_c 20.71401
_cell_angle_alpha 47.54444
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2057.53414
_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 0.74038 0.35940 0.79966 1.00000
Ba2 Ba 0.73896 0.82880 0.45786 1.00000
Ba3 Ba 0.24038 0.64060 0.70034 1.00000
Ba4 Ba 0.23896 0.17120 0.04214 1.00000
Ba5 Ba 0.76104 0.82880 0.95786 1.00000
Ba6 Ba 0.75962 0.35940 0.29966 1.00000
Ba7 Ba 0.26104 0.17120 0.54214 1.00000
Ba8 Ba 0.25962 0.64060 0.20034 1.00000
Y1 Y 0.20478 0.20759 0.81105 1.00000
Y2 Y 0.24104 0.78844 0.34291 1.00000
Y3 Y 0.74104 0.21156 0.15709 1.00000
Y4 Y 0.70478 0.79241 0.68895 1.00000
Y5 Y 0.29522 0.20759 0.31105 1.00000
Y6 Y 0.25896 0.78844 0.84291 1.00000
Y7 Y 0.75896 0.21156 0.65709 1.00000
Y8 Y 0.79522 0.79241 0.18895 1.00000
Br1 Br 0.22093 0.45730 0.64463 1.00000
Br2 Br 0.77372 0.02848 0.00953 1.00000
Br3 Br 0.76628 0.47439 0.59986 1.00000
Br4 Br 0.40591 0.31071 0.85086 1.00000
Br5 Br 0.39622 0.87218 0.20046 1.00000
Br6 Br 0.05379 0.86058 0.20245 1.00000
Br7 Br 0.05596 0.33853 0.85427 1.00000
Br8 Br 0.44579 0.74017 0.44048 1.00000
Br9 Br 0.03342 0.75076 0.43876 1.00000
Br10 Br 0.72599 0.91702 0.25690 1.00000
Br11 Br 0.55596 0.66147 0.64573 1.00000
Br12 Br 0.22599 0.08298 0.24310 1.00000
Br13 Br 0.53342 0.24924 0.06124 1.00000
Br14 Br 0.94579 0.25983 0.05952 1.00000
Br15 Br 0.90591 0.68929 0.64914 1.00000
Br16 Br 0.26628 0.52561 0.90014 1.00000
Br17 Br 0.55379 0.13942 0.29755 1.00000
Br18 Br 0.89622 0.12782 0.29954 1.00000
Br19 Br 0.72093 0.54270 0.85537 1.00000
Br20 Br 0.27372 0.97152 0.49047 1.00000
Br21 Br 0.72628 0.02848 0.50953 1.00000
Br22 Br 0.27907 0.45730 0.14463 1.00000
Br23 Br 0.10378 0.87218 0.70046 1.00000
Br24 Br 0.44621 0.86058 0.70245 1.00000
Br25 Br 0.73372 0.47439 0.09986 1.00000
Br26 Br 0.09409 0.31071 0.35086 1.00000
Br27 Br 0.05421 0.74017 0.94048 1.00000
Br28 Br 0.46658 0.75076 0.93876 1.00000
Br29 Br 0.77401 0.91702 0.75690 1.00000
Br30 Br 0.44404 0.33853 0.35427 1.00000
Br31 Br 0.27401 0.08298 0.74310 1.00000
Br32 Br 0.96658 0.24924 0.56124 1.00000
Br33 Br 0.55421 0.25983 0.55952 1.00000
Br34 Br 0.94404 0.66147 0.14573 1.00000
Br35 Br 0.94621 0.13942 0.79755 1.00000
Br36 Br 0.60378 0.12782 0.79954 1.00000
Br37 Br 0.59409 0.68929 0.14914 1.00000
Br38 Br 0.23372 0.52561 0.40014 1.00000
Br39 Br 0.22628 0.97152 0.99047 1.00000
Br40 Br 0.77907 0.54270 0.35537 1.00000
