NdHfHgSbO7
Alexandria ALEXAlex-ID: agm011363054 · Space group: P4_122 (#91)
Basic Information
Formula
NdHfHgSbO7
Alex-ID
agm011363054
Elements
5
Sites
44
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
606.33
ų
Cell a
7.5493
Å
Cell b
7.5493
Å
Cell c
10.6388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdHfHgSbO7
Nd
4.00 · 9.1%
Hf
4.00 · 9.1%
Hg
4.00 · 9.1%
Sb
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7550
eV/atom
Corrected total energy
-336.8847
eV
Raw total energy
-317.2206
eV
Electronic Structure
Indirect band gap
2.0653
eV
Direct band gap
2.1036
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE7_9_spg91
Decomposition
NdHfHgSbO7
Computed at
2025-03-12 10:40:57
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: agm011363054).
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 agm011363054
data_agm011363054
_cell_length_a 7.54935
_cell_length_b 7.54935
_cell_length_c 10.63880
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 606.33302
_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
Nd1 Nd 0.50000 0.23260 0.00000 1.00000
Nd2 Nd 0.23260 0.50000 0.75000 1.00000
Nd3 Nd 0.50000 0.76740 0.50000 1.00000
Nd4 Nd 0.76740 0.50000 0.25000 1.00000
Hf1 Hf 0.26301 0.50000 0.25000 1.00000
Hf2 Hf 0.50000 0.26301 0.50000 1.00000
Hf3 Hf 0.50000 0.73699 0.00000 1.00000
Hf4 Hf 0.73699 0.50000 0.75000 1.00000
Hg1 Hg 0.00000 0.77229 0.50000 1.00000
Hg2 Hg 0.00000 0.22771 0.00000 1.00000
Hg3 Hg 0.22771 0.00000 0.75000 1.00000
Hg4 Hg 0.77229 0.00000 0.25000 1.00000
Sb1 Sb 0.74344 0.00000 0.75000 1.00000
Sb2 Sb 0.00000 0.25656 0.50000 1.00000
Sb3 Sb 0.00000 0.74344 0.00000 1.00000
Sb4 Sb 0.25656 0.00000 0.25000 1.00000
O1 O 0.76574 0.23426 0.12500 1.00000
O2 O 0.05371 0.43922 0.36953 1.00000
O3 O 0.24232 0.27177 0.57130 1.00000
O4 O 0.23426 0.76574 0.62500 1.00000
O5 O 0.27177 0.24232 0.17870 1.00000
O6 O 0.47198 0.47198 0.37500 1.00000
O7 O 0.52802 0.52802 0.87500 1.00000
O8 O 0.52802 0.47198 0.62500 1.00000
O9 O 0.56078 0.94629 0.88047 1.00000
O10 O 0.75768 0.72823 0.07130 1.00000
O11 O 0.75768 0.27177 0.42870 1.00000
O12 O 0.72823 0.24232 0.82130 1.00000
O13 O 0.72823 0.75768 0.67870 1.00000
O14 O 0.94629 0.56078 0.86953 1.00000
O15 O 0.94629 0.43922 0.63047 1.00000
O16 O 0.94086 0.94086 0.87500 1.00000
O17 O 0.05914 0.05914 0.37500 1.00000
O18 O 0.05371 0.56078 0.13047 1.00000
O19 O 0.05914 0.94086 0.12500 1.00000
O20 O 0.27177 0.75768 0.32130 1.00000
O21 O 0.24232 0.72823 0.92870 1.00000
O22 O 0.47198 0.52802 0.12500 1.00000
O23 O 0.43922 0.05371 0.38047 1.00000
O24 O 0.43922 0.94629 0.11953 1.00000
O25 O 0.56078 0.05371 0.61953 1.00000
O26 O 0.76574 0.76574 0.37500 1.00000
O27 O 0.94086 0.05914 0.62500 1.00000
O28 O 0.23426 0.23426 0.87500 1.00000
