Th2P3NO12
Alexandria ALEXAlex-ID: agm005223390 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_42_spg15
Th4P6O23 N2O
2024-10-06 09:31:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223390).
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 agm005223390
data_agm005223390
_cell_length_a 9.43305
_cell_length_b 9.43305
_cell_length_c 8.29143
_cell_angle_alpha 79.87689
_cell_angle_beta 79.87689
_cell_angle_gamma 43.18586
_cell_volume 495.81771
_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
Th1 Th 0.94636 0.75438 0.53416 1.00000
Th2 Th 0.24562 0.05364 0.96584 1.00000
Th3 Th 0.05364 0.24562 0.46584 1.00000
Th4 Th 0.75438 0.94636 0.03416 1.00000
P1 P 0.78354 0.59590 0.81135 1.00000
P2 P 0.40410 0.21646 0.68865 1.00000
P3 P 0.21646 0.40410 0.18865 1.00000
P4 P 0.59590 0.78354 0.31135 1.00000
P5 P 0.90955 0.09045 0.75000 1.00000
P6 P 0.09045 0.90955 0.25000 1.00000
N1 N 0.41198 0.58802 0.75000 1.00000
N2 N 0.58802 0.41198 0.25000 1.00000
O1 O 0.91496 0.39572 0.92293 1.00000
O2 O 0.60428 0.08504 0.57707 1.00000
O3 O 0.08504 0.60428 0.07707 1.00000
O4 O 0.39572 0.91496 0.42293 1.00000
O5 O 0.85765 0.54711 0.62616 1.00000
O6 O 0.45289 0.14235 0.87384 1.00000
O7 O 0.14235 0.45289 0.37384 1.00000
O8 O 0.54711 0.85765 0.12616 1.00000
O9 O 0.82374 0.72616 0.83052 1.00000
O10 O 0.27384 0.17626 0.66948 1.00000
O11 O 0.17626 0.27384 0.16948 1.00000
O12 O 0.72616 0.82374 0.33052 1.00000
O13 O 0.54915 0.73320 0.83920 1.00000
O14 O 0.26680 0.45085 0.66080 1.00000
O15 O 0.45085 0.26680 0.16080 1.00000
O16 O 0.73320 0.54915 0.33920 1.00000
O17 O 0.96114 0.89138 0.74643 1.00000
O18 O 0.10862 0.03886 0.75357 1.00000
O19 O 0.03886 0.10862 0.25357 1.00000
O20 O 0.89138 0.96114 0.24643 1.00000
O21 O 0.76850 0.18214 0.90991 1.00000
O22 O 0.81786 0.23150 0.59009 1.00000
O23 O 0.23150 0.81786 0.09009 1.00000
O24 O 0.18214 0.76850 0.40991 1.00000
