Ti3B6C11
Alexandria ALEXAlex-ID: agm070938409 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C11_23_spg1
TiB2 C
2024-07-18 20:44:14.917904
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070938409).
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
@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…
# CIF generated by HEAS from Alexandria entry agm070938409
data_agm070938409
_cell_length_a 6.13885
_cell_length_b 7.46609
_cell_length_c 9.15662
_cell_angle_alpha 122.93292
_cell_angle_beta 86.68052
_cell_angle_gamma 95.11276
_cell_volume 350.81482
_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
Ti1 Ti 0.87025 0.04097 0.04065 1.00000
Ti2 Ti 0.76182 0.65792 0.55645 1.00000
Ti3 Ti 0.25544 0.64281 0.55134 1.00000
Ti4 Ti 0.23219 0.95187 0.36361 1.00000
Ti5 Ti 0.41642 0.27763 0.22514 1.00000
Ti6 Ti 0.81632 0.34634 0.79444 1.00000
B1 B 0.10205 0.53367 0.73623 1.00000
B2 B 0.52396 0.16906 0.87327 1.00000
B3 B 0.03039 0.88807 0.54517 1.00000
B4 B 0.58601 0.81924 0.08104 1.00000
B5 B 0.05123 0.55619 0.19365 1.00000
B6 B 0.58582 0.18644 0.41462 1.00000
B7 B 0.04163 0.17805 0.87350 1.00000
B8 B 0.58701 0.53306 0.73356 1.00000
B9 B 0.09817 0.82641 0.08734 1.00000
B10 B 0.52124 0.88631 0.53147 1.00000
B11 B 0.11183 0.24763 0.40565 1.00000
B12 B 0.54625 0.55812 0.19020 1.00000
C1 C 0.96741 0.69466 0.90229 1.00000
C2 C 0.65853 0.00499 0.71408 1.00000
C3 C 0.90489 0.94345 0.41377 1.00000
C4 C 0.69432 0.76245 0.21021 1.00000
C5 C 0.91058 0.34996 0.03762 1.00000
C6 C 0.72859 0.37471 0.57046 1.00000
C7 C 0.88893 0.00581 0.72119 1.00000
C8 C 0.72538 0.69620 0.89869 1.00000
C9 C 0.93733 0.76628 0.21672 1.00000
C10 C 0.66349 0.95835 0.40626 1.00000
C11 C 0.96072 0.39477 0.56548 1.00000
C12 C 0.66439 0.34127 0.03827 1.00000
C13 C 0.11336 0.09362 0.20315 1.00000
C14 C 0.51981 0.61208 0.39441 1.00000
C15 C 0.01988 0.61957 0.39904 1.00000
C16 C 0.62466 0.08569 0.20506 1.00000
C17 C 0.34364 0.47228 0.67917 1.00000
C18 C 0.28283 0.12872 0.80853 1.00000
C19 C 0.28004 0.97791 0.62115 1.00000
C20 C 0.33102 0.73038 0.07987 1.00000
C21 C 0.30706 0.59280 0.14009 1.00000
C22 C 0.34157 0.29095 0.49311 1.00000
