CaVB14
Alexandria ALEXAlex-ID: agm005755299 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
CaB6 VB2 B
2023-07-18 13:49:44.979239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755299).
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 agm005755299
data_agm005755299
_cell_length_a 5.84745
_cell_length_b 7.33166
_cell_length_c 7.33166
_cell_angle_alpha 68.25565
_cell_angle_beta 66.49804
_cell_angle_gamma 66.49804
_cell_volume 255.84361
_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
Ca1 Ca 0.25000 0.38974 0.11026 1.00000
Ca2 Ca 0.75000 0.61026 0.88974 1.00000
V1 V 0.50000 0.00000 0.50000 1.00000
V2 V 0.00000 0.00000 0.50000 1.00000
B1 B 0.66719 0.36382 0.30179 1.00000
B2 B 0.33281 0.63618 0.69821 1.00000
B3 B 0.16719 0.80179 0.86382 1.00000
B4 B 0.83281 0.19821 0.13618 1.00000
B5 B 0.13384 0.23930 0.49302 1.00000
B6 B 0.86616 0.76070 0.50698 1.00000
B7 B 0.63384 0.99302 0.73930 1.00000
B8 B 0.36616 0.00698 0.26070 1.00000
B9 B 0.08517 0.08358 0.74607 1.00000
B10 B 0.91483 0.91642 0.25393 1.00000
B11 B 0.58517 0.24607 0.58358 1.00000
B12 B 0.41483 0.75393 0.41642 1.00000
B13 B 0.72095 0.60087 0.27645 1.00000
B14 B 0.59827 0.39913 0.72355 1.00000
B15 B 0.22095 0.77645 0.10087 1.00000
B16 B 0.09827 0.22355 0.89913 1.00000
B17 B 0.27905 0.39913 0.72355 1.00000
B18 B 0.40173 0.60087 0.27645 1.00000
B19 B 0.77905 0.22355 0.89913 1.00000
B20 B 0.90173 0.77645 0.10087 1.00000
B21 B 0.32678 0.96896 0.87351 1.00000
B22 B 0.16925 0.03104 0.12649 1.00000
B23 B 0.82678 0.37351 0.46896 1.00000
B24 B 0.66925 0.62649 0.53104 1.00000
B25 B 0.67322 0.03104 0.12649 1.00000
B26 B 0.83075 0.96896 0.87351 1.00000
B27 B 0.17322 0.62649 0.53104 1.00000
B28 B 0.33075 0.37351 0.46896 1.00000
