Ba4ZrTi2Se9
Alexandria ALEXAlex-ID: agm020276445 · Space group: P321 (#150)
Basic Information
Formula
Ba4ZrTi2Se9
Alex-ID
agm020276445
Elements
4
Sites
48
Space group
P321 (#150)
Crystal system
trigonal
Volume
1,375.85
ų
Cell a
12.6984
Å
Cell b
12.6984
Å
Cell c
9.8525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4ZrTi2Se9
Ba
12.00 · 25.0%
Zr
3.00 · 6.3%
Ti
6.00 · 12.5%
Se
27.00 · 56.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6671
eV/atom
Corrected total energy
-270.3527
eV
Raw total energy
-270.3527
eV
Electronic Structure
Indirect band gap
0.0770
eV
Direct band gap
0.1518
eV
DOS at Fermi level
6.8907
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D9_3_spg150
Decomposition
Ba4ZrTi2Se9
Computed at
2025-01-07 05:18:42
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: agm020276445).
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 agm020276445
data_agm020276445
_cell_length_a 12.69835
_cell_length_b 12.69835
_cell_length_c 9.85250
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1375.85138
_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 0.29515 0.95901 0.26424 1.00000
Ba2 Ba 0.69253 0.00000 0.00000 1.00000
Ba3 Ba 0.00000 0.69253 0.00000 1.00000
Ba4 Ba 0.95901 0.29515 0.73576 1.00000
Ba5 Ba 0.66386 0.70485 0.26424 1.00000
Ba6 Ba 0.70485 0.66386 0.73576 1.00000
Ba7 Ba 0.37770 0.37770 0.50000 1.00000
Ba8 Ba 0.33614 0.04099 0.73576 1.00000
Ba9 Ba 0.30747 0.30747 0.00000 1.00000
Ba10 Ba 0.04099 0.33614 0.26424 1.00000
Ba11 Ba 0.00000 0.62230 0.50000 1.00000
Ba12 Ba 0.62230 0.00000 0.50000 1.00000
Zr1 Zr 0.66667 0.33333 0.25416 1.00000
Zr2 Zr 0.33333 0.66667 0.74584 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.66667 0.33333 0.62889 1.00000
Ti2 Ti 0.33333 0.66667 0.37111 1.00000
Ti3 Ti 0.00000 0.00000 0.85337 1.00000
Ti4 Ti 0.66667 0.33333 0.92459 1.00000
Ti5 Ti 0.33333 0.66667 0.07541 1.00000
Ti6 Ti 0.00000 0.00000 0.14663 1.00000
Se1 Se 0.68848 0.50476 0.45186 1.00000
Se2 Se 0.81126 0.29975 0.08398 1.00000
Se3 Se 0.15263 0.63867 0.22763 1.00000
Se4 Se 0.50476 0.68848 0.54814 1.00000
Se5 Se 0.83471 0.83471 0.00000 1.00000
Se6 Se 0.51151 0.70025 0.91602 1.00000
Se7 Se 0.81628 0.31152 0.45186 1.00000
Se8 Se 0.00000 0.16529 0.00000 1.00000
Se9 Se 0.48849 0.18874 0.08398 1.00000
Se10 Se 0.29975 0.81126 0.91602 1.00000
Se11 Se 0.49524 0.18372 0.45186 1.00000
Se12 Se 0.84737 0.48605 0.77237 1.00000
Se13 Se 0.18372 0.49524 0.54814 1.00000
Se14 Se 0.63867 0.15263 0.77237 1.00000
Se15 Se 0.98843 0.83094 0.31608 1.00000
Se16 Se 0.18874 0.48849 0.91602 1.00000
Se17 Se 0.16529 0.00000 0.00000 1.00000
Se18 Se 0.84251 0.01157 0.31608 1.00000
Se19 Se 0.70025 0.51151 0.08398 1.00000
Se20 Se 0.51395 0.36133 0.77237 1.00000
Se21 Se 0.15749 0.16906 0.68392 1.00000
Se22 Se 0.01157 0.84251 0.68392 1.00000
Se23 Se 0.16906 0.15749 0.31608 1.00000
Se24 Se 0.36133 0.51395 0.22763 1.00000
Se25 Se 0.48605 0.84737 0.22763 1.00000
Se26 Se 0.83094 0.98843 0.68392 1.00000
Se27 Se 0.31152 0.81628 0.54814 1.00000
