Hg(Mo3Cl7)2
Alexandria ALEXAlex-ID: agm005252115 · Space group: Pn-3 (#201)
Basic Information
Formula
Hg(Mo3Cl7)2
Alex-ID
agm005252115
Elements
3
Sites
84
Space group
Pn-3 (#201)
Crystal system
cubic
Volume
2,234.26
ų
Cell a
13.0731
Å
Cell b
13.0731
Å
Cell c
13.0731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Hg(Mo3Cl7)2
Hg
4.00 · 4.8%
Mo
24.00 · 28.6%
Cl
56.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2880
eV/atom
Corrected total energy
-439.7999
eV
Raw total energy
-439.7999
eV
Electronic Structure
Indirect band gap
1.7539
eV
Direct band gap
1.7539
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C14_2_spg201
Decomposition
Hg(Mo3Cl7)2
Computed at
2023-02-24 11:07:48.318277
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: agm005252115).
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 agm005252115
data_agm005252115
_cell_length_a 13.07308
_cell_length_b 13.07308
_cell_length_c 13.07308
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2234.25824
_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
Hg1 Hg 0.75000 0.75000 0.75000 1.00000
Hg2 Hg 0.25000 0.25000 0.75000 1.00000
Hg3 Hg 0.75000 0.25000 0.25000 1.00000
Hg4 Hg 0.25000 0.75000 0.25000 1.00000
Mo1 Mo 0.38670 0.22531 0.28049 1.00000
Mo2 Mo 0.28049 0.38670 0.22531 1.00000
Mo3 Mo 0.22531 0.28049 0.38670 1.00000
Mo4 Mo 0.77469 0.71951 0.38670 1.00000
Mo5 Mo 0.28049 0.61330 0.77469 1.00000
Mo6 Mo 0.77469 0.28049 0.61330 1.00000
Mo7 Mo 0.71951 0.61330 0.22531 1.00000
Mo8 Mo 0.71951 0.38670 0.77469 1.00000
Mo9 Mo 0.22531 0.71951 0.61330 1.00000
Mo10 Mo 0.38670 0.77469 0.71951 1.00000
Mo11 Mo 0.61330 0.22531 0.71951 1.00000
Mo12 Mo 0.61330 0.77469 0.28049 1.00000
Mo13 Mo 0.11330 0.27469 0.21951 1.00000
Mo14 Mo 0.21951 0.11330 0.27469 1.00000
Mo15 Mo 0.27469 0.21951 0.11330 1.00000
Mo16 Mo 0.72531 0.78049 0.11330 1.00000
Mo17 Mo 0.21951 0.88670 0.72531 1.00000
Mo18 Mo 0.72531 0.21951 0.88670 1.00000
Mo19 Mo 0.78049 0.88670 0.27469 1.00000
Mo20 Mo 0.78049 0.11330 0.72531 1.00000
Mo21 Mo 0.27469 0.78049 0.88670 1.00000
Mo22 Mo 0.11330 0.72531 0.78049 1.00000
Mo23 Mo 0.88670 0.27469 0.78049 1.00000
Mo24 Mo 0.88670 0.72531 0.21951 1.00000
Cl1 Cl 0.38493 0.38493 0.38493 1.00000
Cl2 Cl 0.61507 0.61507 0.38493 1.00000
Cl3 Cl 0.38493 0.61507 0.61507 1.00000
Cl4 Cl 0.61507 0.38493 0.61507 1.00000
Cl5 Cl 0.11507 0.11507 0.11507 1.00000
Cl6 Cl 0.88493 0.88493 0.11507 1.00000
Cl7 Cl 0.11507 0.88493 0.88493 1.00000
Cl8 Cl 0.88493 0.11507 0.88493 1.00000
Cl9 Cl 0.37405 0.06887 0.17379 1.00000
Cl10 Cl 0.17379 0.37405 0.06887 1.00000
Cl11 Cl 0.06887 0.17379 0.37405 1.00000
Cl12 Cl 0.93113 0.82621 0.37405 1.00000
Cl13 Cl 0.17379 0.62595 0.93113 1.00000
Cl14 Cl 0.93113 0.17379 0.62595 1.00000
Cl15 Cl 0.82621 0.62595 0.06887 1.00000
Cl16 Cl 0.82621 0.37405 0.93113 1.00000
Cl17 Cl 0.06887 0.82621 0.62595 1.00000
Cl18 Cl 0.37405 0.93113 0.82621 1.00000
Cl19 Cl 0.62595 0.06887 0.82621 1.00000
Cl20 Cl 0.62595 0.93113 0.17379 1.00000
Cl21 Cl 0.12595 0.43113 0.32621 1.00000
Cl22 Cl 0.32621 0.12595 0.43113 1.00000
Cl23 Cl 0.43113 0.32621 0.12595 1.00000
Cl24 Cl 0.56887 0.67379 0.12595 1.00000
Cl25 Cl 0.32621 0.87405 0.56887 1.00000
Cl26 Cl 0.56887 0.32621 0.87405 1.00000
Cl27 Cl 0.67379 0.87405 0.43113 1.00000
Cl28 Cl 0.67379 0.12595 0.56887 1.00000
Cl29 Cl 0.43113 0.67379 0.87405 1.00000
Cl30 Cl 0.12595 0.56887 0.67379 1.00000
Cl31 Cl 0.87405 0.43113 0.67379 1.00000
Cl32 Cl 0.87405 0.56887 0.32621 1.00000
Cl33 Cl 0.56608 0.18733 0.32839 1.00000
Cl34 Cl 0.32839 0.56608 0.18733 1.00000
Cl35 Cl 0.18733 0.32839 0.56608 1.00000
Cl36 Cl 0.81267 0.67161 0.56608 1.00000
Cl37 Cl 0.32839 0.43392 0.81267 1.00000
Cl38 Cl 0.81267 0.32839 0.43392 1.00000
Cl39 Cl 0.67161 0.43392 0.18733 1.00000
Cl40 Cl 0.67161 0.56608 0.81267 1.00000
Cl41 Cl 0.18733 0.67161 0.43392 1.00000
Cl42 Cl 0.56608 0.81267 0.67161 1.00000
Cl43 Cl 0.43392 0.18733 0.67161 1.00000
Cl44 Cl 0.43392 0.81267 0.32839 1.00000
Cl45 Cl 0.93392 0.31267 0.17161 1.00000
Cl46 Cl 0.17161 0.93392 0.31267 1.00000
Cl47 Cl 0.31267 0.17161 0.93392 1.00000
Cl48 Cl 0.68733 0.82839 0.93392 1.00000
Cl49 Cl 0.17161 0.06608 0.68733 1.00000
Cl50 Cl 0.68733 0.17161 0.06608 1.00000
Cl51 Cl 0.82839 0.06608 0.31267 1.00000
Cl52 Cl 0.82839 0.93392 0.68733 1.00000
Cl53 Cl 0.31267 0.82839 0.06608 1.00000
Cl54 Cl 0.93392 0.68733 0.82839 1.00000
Cl55 Cl 0.06608 0.31267 0.82839 1.00000
Cl56 Cl 0.06608 0.68733 0.17161 1.00000
