CaMoF5
Alexandria ALEXAlex-ID: agm005268950 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_898_spg14
MoF3 CaF2
2023-05-11 06:25:24.815062
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268950).
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 agm005268950
data_agm005268950
_cell_length_a 10.73382
_cell_length_b 5.70936
_cell_length_c 7.95240
_cell_angle_alpha 70.24284
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 458.66067
_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 0.98400 0.47215 0.25252 1.00000
Ca2 Ca 0.48400 0.52785 0.24748 1.00000
Ca3 Ca 0.01600 0.52785 0.74748 1.00000
Ca4 Ca 0.51600 0.47215 0.75252 1.00000
Mo1 Mo 0.24634 0.89486 0.39839 1.00000
Mo2 Mo 0.74634 0.10514 0.10161 1.00000
Mo3 Mo 0.75366 0.10514 0.60161 1.00000
Mo4 Mo 0.25366 0.89486 0.89839 1.00000
F1 F 0.11350 0.60481 0.44112 1.00000
F2 F 0.61350 0.39519 0.05888 1.00000
F3 F 0.88650 0.39519 0.55888 1.00000
F4 F 0.38650 0.60481 0.94112 1.00000
F5 F 0.39306 0.63976 0.49929 1.00000
F6 F 0.89306 0.36024 0.00071 1.00000
F7 F 0.60694 0.36024 0.50071 1.00000
F8 F 0.10694 0.63976 0.99929 1.00000
F9 F 0.60084 0.86292 0.20121 1.00000
F10 F 0.10084 0.13708 0.29879 1.00000
F11 F 0.39916 0.13708 0.79879 1.00000
F12 F 0.89916 0.86292 0.70121 1.00000
F13 F 0.86554 0.80696 0.14471 1.00000
F14 F 0.36554 0.19304 0.35529 1.00000
F15 F 0.13446 0.19304 0.85529 1.00000
F16 F 0.63446 0.80696 0.64471 1.00000
F17 F 0.31570 0.85943 0.15838 1.00000
F18 F 0.81570 0.14057 0.34162 1.00000
F19 F 0.68430 0.14057 0.84162 1.00000
F20 F 0.18430 0.85943 0.65838 1.00000
