Mg3Ta2MoC6
Alexandria ALEXAlex-ID: agm050898285 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Ta4MoC4 Mg C Mo2C
2024-08-13 18:39:37.838011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050898285).
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
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# CIF generated by HEAS from Alexandria entry agm050898285
data_agm050898285
_cell_length_a 5.52083
_cell_length_b 5.52083
_cell_length_c 5.52275
_cell_angle_alpha 80.39272
_cell_angle_beta 80.39272
_cell_angle_gamma 119.97411
_cell_volume 137.46068
_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
Mg1 Mg 0.83380 0.16620 0.50000 1.00000
Mg2 Mg 0.16620 0.83380 0.50000 1.00000
Mg3 Mg 0.50000 0.50000 0.50000 1.00000
Ta1 Ta 0.66663 0.33337 0.00000 1.00000
Ta2 Ta 0.33337 0.66663 0.00000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
C1 C 0.59460 0.92481 0.22539 1.00000
C2 C 0.74532 0.74532 0.77460 1.00000
C3 C 0.40540 0.07519 0.77461 1.00000
C4 C 0.92481 0.59460 0.22539 1.00000
C5 C 0.25468 0.25468 0.22540 1.00000
C6 C 0.07519 0.40540 0.77461 1.00000
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