SrHg(IO2)4
Alexandria ALEXAlex-ID: agm005272193 · Space group: Pnma (#62)
Basic Information
Formula
SrHg(IO2)4
Alex-ID
agm005272193
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,305.95
ų
Cell a
10.8696
Å
Cell b
7.1151
Å
Cell c
16.8863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrHg(IO2)4
Sr
4.00 · 7.1%
Hg
4.00 · 7.1%
I
16.00 · 28.6%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.2957
eV/atom
Formation energy
-0.9000
eV/atom
Corrected total energy
-242.0676
eV
Raw total energy
-219.5943
eV
Electronic Structure
Indirect band gap
0.4443
eV
Direct band gap
0.7203
eV
DOS at Fermi level
0.2292
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D8_627_spg62
Decomposition
Hg(IO3)2 HgI2 Sr(IO3)2
Computed at
2024-10-09 23:10:11
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: agm005272193).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005272193
data_agm005272193
_cell_length_a 10.86961
_cell_length_b 7.11506
_cell_length_c 16.88630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1305.95294
_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
Sr1 Sr 0.76374 0.25000 0.10110 1.00000
Sr2 Sr 0.73626 0.25000 0.60110 1.00000
Sr3 Sr 0.23626 0.75000 0.89890 1.00000
Sr4 Sr 0.26374 0.75000 0.39890 1.00000
Hg1 Hg 0.18743 0.25000 0.34461 1.00000
Hg2 Hg 0.31257 0.25000 0.84461 1.00000
Hg3 Hg 0.81257 0.75000 0.65539 1.00000
Hg4 Hg 0.68743 0.75000 0.15539 1.00000
I1 I 0.48239 0.25000 0.00895 1.00000
I2 I 0.01761 0.25000 0.50895 1.00000
I3 I 0.51761 0.75000 0.99105 1.00000
I4 I 0.98239 0.75000 0.49105 1.00000
I5 I 0.44327 0.25000 0.49292 1.00000
I6 I 0.05673 0.25000 0.99292 1.00000
I7 I 0.55673 0.75000 0.50708 1.00000
I8 I 0.94327 0.75000 0.00708 1.00000
I9 I 0.91850 0.55469 0.28335 1.00000
I10 I 0.58150 0.94531 0.78335 1.00000
I11 I 0.08150 0.05469 0.71665 1.00000
I12 I 0.41850 0.44531 0.21665 1.00000
I13 I 0.08150 0.44531 0.71665 1.00000
I14 I 0.41850 0.05469 0.21665 1.00000
I15 I 0.91850 0.94531 0.28335 1.00000
I16 I 0.58150 0.55469 0.78335 1.00000
O1 O 0.00203 0.25000 0.09472 1.00000
O2 O 0.49797 0.25000 0.59472 1.00000
O3 O 0.99797 0.75000 0.90528 1.00000
O4 O 0.50203 0.75000 0.40528 1.00000
O5 O 0.78454 0.49990 0.20359 1.00000
O6 O 0.71546 0.00010 0.70359 1.00000
O7 O 0.21546 0.99990 0.79641 1.00000
O8 O 0.28454 0.50010 0.29641 1.00000
O9 O 0.21546 0.50010 0.79641 1.00000
O10 O 0.28454 0.99990 0.29641 1.00000
O11 O 0.78454 0.00010 0.20359 1.00000
O12 O 0.71546 0.49990 0.70359 1.00000
O13 O 0.66063 0.95280 0.50835 1.00000
O14 O 0.83937 0.54720 0.00836 1.00000
O15 O 0.33937 0.45280 0.49164 1.00000
O16 O 0.16063 0.04720 0.99165 1.00000
O17 O 0.33937 0.04720 0.49164 1.00000
O18 O 0.16063 0.45280 0.99165 1.00000
O19 O 0.66063 0.54720 0.50835 1.00000
O20 O 0.83937 0.95280 0.00836 1.00000
O21 O 0.56293 0.93916 0.07183 1.00000
O22 O 0.93707 0.56084 0.57183 1.00000
O23 O 0.43707 0.43916 0.92817 1.00000
O24 O 0.06293 0.06084 0.42817 1.00000
O25 O 0.43707 0.06084 0.92817 1.00000
O26 O 0.06293 0.43916 0.42817 1.00000
O27 O 0.56293 0.56084 0.07183 1.00000
O28 O 0.93707 0.93916 0.57183 1.00000
O29 O 0.04149 0.75000 0.34595 1.00000
O30 O 0.45851 0.75000 0.84595 1.00000
O31 O 0.95851 0.25000 0.65405 1.00000
O32 O 0.54149 0.25000 0.15405 1.00000
