CaB14Mo
Alexandria ALEXAlex-ID: agm005754338 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
B2Mo CaB6 B
2023-07-18 13:47:08.907119
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754338).
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 agm005754338
data_agm005754338
_cell_length_a 5.88127
_cell_length_b 7.41545
_cell_length_c 7.41545
_cell_angle_alpha 67.47179
_cell_angle_beta 66.63697
_cell_angle_gamma 66.63698
_cell_volume 262.57481
_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 0.38397 0.11603 1.00000
Ca2 Ca 0.75000 0.61603 0.88397 1.00000
B1 B 0.66740 0.36359 0.30160 1.00000
B2 B 0.33260 0.63641 0.69840 1.00000
B3 B 0.16740 0.80160 0.86359 1.00000
B4 B 0.83260 0.19840 0.13641 1.00000
B5 B 0.12257 0.25150 0.50337 1.00000
B6 B 0.87743 0.74850 0.49663 1.00000
B7 B 0.62257 0.00337 0.75150 1.00000
B8 B 0.37743 0.99663 0.24850 1.00000
B9 B 0.08122 0.08864 0.74891 1.00000
B10 B 0.91878 0.91136 0.25109 1.00000
B11 B 0.58122 0.24891 0.58864 1.00000
B12 B 0.41878 0.75109 0.41136 1.00000
B13 B 0.72254 0.59929 0.27455 1.00000
B14 B 0.59638 0.40071 0.72545 1.00000
B15 B 0.22254 0.77455 0.09929 1.00000
B16 B 0.09638 0.22545 0.90071 1.00000
B17 B 0.27746 0.40071 0.72545 1.00000
B18 B 0.40362 0.59929 0.27455 1.00000
B19 B 0.77746 0.22545 0.90071 1.00000
B20 B 0.90362 0.77455 0.09929 1.00000
B21 B 0.32407 0.96921 0.87473 1.00000
B22 B 0.16802 0.03079 0.12527 1.00000
B23 B 0.82407 0.37473 0.46921 1.00000
B24 B 0.66802 0.62527 0.53079 1.00000
B25 B 0.67593 0.03079 0.12527 1.00000
B26 B 0.83198 0.96921 0.87473 1.00000
B27 B 0.17593 0.62527 0.53079 1.00000
B28 B 0.33198 0.37473 0.46921 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
