CaFeB14
Alexandria ALEXAlex-ID: agm005755437 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
FeB2 CaB6 B
2023-07-18 13:51:47.183287
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755437).
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 agm005755437
data_agm005755437
_cell_length_a 5.84877
_cell_length_b 7.31728
_cell_length_c 7.31728
_cell_angle_alpha 68.94330
_cell_angle_beta 66.44342
_cell_angle_gamma 66.44342
_cell_volume 255.61006
_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 0.38763 0.11237 1.00000
Ca2 Ca 0.75000 0.61237 0.88763 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.50000 1.00000
B1 B 0.66605 0.36732 0.30058 1.00000
B2 B 0.33395 0.63268 0.69942 1.00000
B3 B 0.16605 0.80058 0.86732 1.00000
B4 B 0.83395 0.19942 0.13268 1.00000
B5 B 0.13611 0.23419 0.49359 1.00000
B6 B 0.86389 0.76581 0.50641 1.00000
B7 B 0.63611 0.99359 0.73419 1.00000
B8 B 0.36389 0.00641 0.26581 1.00000
B9 B 0.08727 0.08038 0.74508 1.00000
B10 B 0.91273 0.91962 0.25492 1.00000
B11 B 0.58727 0.24508 0.58038 1.00000
B12 B 0.41273 0.75492 0.41962 1.00000
B13 B 0.71919 0.60266 0.27931 1.00000
B14 B 0.60117 0.39734 0.72069 1.00000
B15 B 0.21919 0.77931 0.10266 1.00000
B16 B 0.10117 0.22069 0.89734 1.00000
B17 B 0.28081 0.39734 0.72069 1.00000
B18 B 0.39883 0.60266 0.27931 1.00000
B19 B 0.78081 0.22069 0.89734 1.00000
B20 B 0.89883 0.77931 0.10266 1.00000
B21 B 0.32778 0.96643 0.87452 1.00000
B22 B 0.16873 0.03357 0.12548 1.00000
B23 B 0.82778 0.37452 0.46643 1.00000
B24 B 0.66873 0.62548 0.53357 1.00000
B25 B 0.67222 0.03357 0.12548 1.00000
B26 B 0.83127 0.96643 0.87452 1.00000
B27 B 0.17222 0.62548 0.53357 1.00000
B28 B 0.33127 0.37452 0.46643 1.00000
