ThNbHgPO7
Alexandria ALEXAlex-ID: agm011266321 · Space group: P1 (#1)
Basic Information
Formula
ThNbHgPO7
Alex-ID
agm011266321
Elements
5
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
695.83
ų
Cell a
6.8307
Å
Cell b
8.9005
Å
Cell c
11.6834
Å
α angle
92.65
°
β angle
100.75
°
γ angle
92.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ThNbHgPO7
Th
4.00 · 9.1%
Nb
4.00 · 9.1%
Hg
4.00 · 9.1%
P
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.1861
eV/atom
Formation energy
-2.8862
eV/atom
Corrected total energy
-358.8726
eV
Raw total energy
-339.2084
eV
Electronic Structure
Indirect band gap
0.9289
eV
Direct band gap
0.9289
eV
DOS at Fermi level
-0.1018
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE7_57_spg1
Decomposition
Nb2O5 Th2P2O9 Hg
Computed at
2024-06-01 06:20:56.141663
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011266321).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011266321
data_agm011266321
_cell_length_a 6.83073
_cell_length_b 8.90053
_cell_length_c 11.68338
_cell_angle_alpha 92.64517
_cell_angle_beta 100.75476
_cell_angle_gamma 92.89273
_cell_volume 695.83078
_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 0.18055 0.27958 0.05734 1.00000
Th2 Th 0.67728 0.02317 0.21598 1.00000
Th3 Th 0.96701 0.69911 0.45280 1.00000
Th4 Th 0.18138 0.03124 0.73176 1.00000
Nb1 Nb 0.70206 0.89703 0.68267 1.00000
Nb2 Nb 0.82954 0.25724 0.53157 1.00000
Nb3 Nb 0.01583 0.69860 0.93722 1.00000
Nb4 Nb 0.16139 0.94911 0.21829 1.00000
Hg1 Hg 0.36512 0.53295 0.59418 1.00000
Hg2 Hg 0.63193 0.28140 0.01653 1.00000
Hg3 Hg 0.86758 0.44715 0.22857 1.00000
Hg4 Hg 0.41480 0.43719 0.83150 1.00000
P1 P 0.41384 0.64842 0.28007 1.00000
P2 P 0.36088 0.11362 0.50193 1.00000
P3 P 0.53179 0.80879 0.92438 1.00000
P4 P 0.90379 0.37554 0.77239 1.00000
O1 O 0.23030 0.12834 0.91869 1.00000
O2 O 0.45282 0.02277 0.61143 1.00000
O3 O 0.51586 0.24051 0.48842 1.00000
O4 O 0.94142 0.87479 0.29171 1.00000
O5 O 0.90668 0.29913 0.88818 1.00000
O6 O 0.84434 0.05437 0.62440 1.00000
O7 O 0.05955 0.84272 0.06830 1.00000
O8 O 0.79681 0.15094 0.38518 1.00000
O9 O 0.05661 0.53612 0.02194 1.00000
O10 O 0.31812 0.73659 0.92000 1.00000
O11 O 0.17147 0.17123 0.53790 1.00000
O12 O 0.37282 0.50864 0.19523 1.00000
O13 O 0.25078 0.66159 0.35640 1.00000
O14 O 0.36259 0.10795 0.18125 1.00000
O15 O 0.31575 0.00708 0.39153 1.00000
O16 O 0.40755 0.80829 0.21623 1.00000
O17 O 0.70617 0.34456 0.68376 1.00000
O18 O 0.51019 0.89286 0.80581 1.00000
O19 O 0.69703 0.69491 0.92530 1.00000
O20 O 0.70706 0.74102 0.58136 1.00000
O21 O 0.59630 0.92325 0.02712 1.00000
O22 O 0.93212 0.87426 0.80391 1.00000
O23 O 0.05286 0.29914 0.70296 1.00000
O24 O 0.95838 0.54770 0.79129 1.00000
O25 O 0.89960 0.44623 0.49208 1.00000
O26 O 0.11316 0.83594 0.60022 1.00000
O27 O 0.63100 0.65824 0.34971 1.00000
O28 O 0.98789 0.11069 0.16251 1.00000
