UPaWC3
Alexandria ALEXAlex-ID: agm050449101 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_917_spg11
UWC2 PaC
2024-12-08 04:55:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050449101).
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 agm050449101
data_agm050449101
_cell_length_a 5.86784
_cell_length_b 3.32474
_cell_length_c 8.71894
_cell_angle_alpha 90.00000
_cell_angle_beta 103.27276
_cell_angle_gamma 90.00000
_cell_volume 165.55480
_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
U1 U 0.23528 0.25000 0.45440 1.00000
U2 U 0.76472 0.75000 0.54560 1.00000
Pa1 Pa 0.36143 0.75000 0.81672 1.00000
Pa2 Pa 0.63857 0.25000 0.18328 1.00000
W1 W 0.87837 0.25000 0.87242 1.00000
W2 W 0.12163 0.75000 0.12758 1.00000
C1 C 0.24492 0.25000 0.00917 1.00000
C2 C 0.95221 0.75000 0.33001 1.00000
C3 C 0.43563 0.75000 0.32336 1.00000
C4 C 0.75508 0.75000 0.99083 1.00000
C5 C 0.56437 0.25000 0.67664 1.00000
C6 C 0.04779 0.25000 0.66999 1.00000
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