MoAs4
Alexandria ALEXAlex-ID: agm005407635 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_0_spg87
MoAs2 As
2023-03-17 09:59:12.403157
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407635).
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 agm005407635
data_agm005407635
_cell_length_a 4.96710
_cell_length_b 4.96710
_cell_length_c 4.96710
_cell_angle_alpha 101.72657
_cell_angle_beta 101.72657
_cell_angle_gamma 126.40701
_cell_volume 88.03842
_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
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
As1 As 0.78120 0.38215 0.16335 1.00000
As2 As 0.38215 0.21880 0.60095 1.00000
As3 As 0.21880 0.61785 0.83665 1.00000
As4 As 0.61785 0.78120 0.39905 1.00000
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