Re3(SeCl)7
Alexandria ALEXAlex-ID: agm005254847 · Space group: Pbcm (#57)
Basic Information
Formula
Re3(SeCl)7
Alex-ID
agm005254847
Elements
3
Sites
68
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
2,021.86
ų
Cell a
10.6208
Å
Cell b
12.8373
Å
Cell c
14.8293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Re3(SeCl)7
Re
12.00 · 17.6%
Se
28.00 · 41.2%
Cl
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-0.7133
eV/atom
Corrected total energy
-330.7269
eV
Raw total energy
-330.7269
eV
Electronic Structure
Indirect band gap
1.5993
eV
Direct band gap
1.5998
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C7_1_spg57
Decomposition
Re3(SeCl)7
Computed at
2023-04-28 17:21:15.187679
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: agm005254847).
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 agm005254847
data_agm005254847
_cell_length_a 10.62076
_cell_length_b 12.83732
_cell_length_c 14.82935
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2021.86461
_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
Re1 Re 0.11934 0.71223 0.55812 1.00000
Re2 Re 0.75000 0.28255 0.60476 1.00000
Re3 Re 0.75000 0.71745 0.10476 1.00000
Re4 Re 0.88066 0.28777 0.44188 1.00000
Re5 Re 0.88066 0.71223 0.94188 1.00000
Re6 Re 0.11934 0.28777 0.05812 1.00000
Re7 Re 0.38066 0.71223 0.55812 1.00000
Re8 Re 0.61934 0.71223 0.94188 1.00000
Re9 Re 0.25000 0.71745 0.39524 1.00000
Re10 Re 0.61934 0.28777 0.44188 1.00000
Re11 Re 0.25000 0.28255 0.89524 1.00000
Re12 Re 0.38066 0.28777 0.05812 1.00000
Se1 Se 0.90516 0.14402 0.55707 1.00000
Se2 Se 0.00609 0.30576 0.90252 1.00000
Se3 Se 0.75000 0.56659 0.00006 1.00000
Se4 Se 0.75000 0.85171 0.86536 1.00000
Se5 Se 0.25000 0.68709 0.70485 1.00000
Se6 Se 0.50609 0.30576 0.59748 1.00000
Se7 Se 0.00609 0.69424 0.40252 1.00000
Se8 Se 0.75000 0.68709 0.79515 1.00000
Se9 Se 0.40516 0.85598 0.44293 1.00000
Se10 Se 0.09484 0.85598 0.44293 1.00000
Se11 Se 0.09484 0.14402 0.94293 1.00000
Se12 Se 0.90516 0.85598 0.05707 1.00000
Se13 Se 0.75000 0.43341 0.50006 1.00000
Se14 Se 0.59484 0.14402 0.55707 1.00000
Se15 Se 0.25000 0.56659 0.49994 1.00000
Se16 Se 0.75000 0.14829 0.36536 1.00000
Se17 Se 0.25000 0.43341 0.99994 1.00000
Se18 Se 0.40516 0.14402 0.94293 1.00000
Se19 Se 0.25000 0.31291 0.20485 1.00000
Se20 Se 0.99391 0.69424 0.09748 1.00000
Se21 Se 0.49391 0.69424 0.40252 1.00000
Se22 Se 0.25000 0.85171 0.63464 1.00000
Se23 Se 0.49391 0.30576 0.90252 1.00000
Se24 Se 0.25000 0.14829 0.13464 1.00000
Se25 Se 0.59484 0.85598 0.05707 1.00000
Se26 Se 0.50609 0.69424 0.09748 1.00000
Se27 Se 0.99391 0.30576 0.59748 1.00000
Se28 Se 0.75000 0.31291 0.29515 1.00000
Cl1 Cl 0.75000 0.81934 0.24356 1.00000
Cl2 Cl 0.05377 0.80232 0.87186 1.00000
Cl3 Cl 0.99542 0.43403 0.11192 1.00000
Cl4 Cl 0.44623 0.80232 0.87186 1.00000
Cl5 Cl 0.94623 0.19768 0.12814 1.00000
Cl6 Cl 0.25000 0.01302 0.51432 1.00000
Cl7 Cl 0.00458 0.43403 0.38808 1.00000
Cl8 Cl 0.55377 0.19768 0.12814 1.00000
Cl9 Cl 0.75000 0.58065 0.21587 1.00000
Cl10 Cl 0.55377 0.80232 0.62814 1.00000
Cl11 Cl 0.49542 0.43403 0.38808 1.00000
Cl12 Cl 0.75000 0.41935 0.71587 1.00000
Cl13 Cl 0.49542 0.56597 0.88808 1.00000
Cl14 Cl 0.25000 0.58065 0.28413 1.00000
Cl15 Cl 0.05377 0.19768 0.37186 1.00000
Cl16 Cl 0.99542 0.56597 0.61192 1.00000
Cl17 Cl 0.25000 0.18066 0.75644 1.00000
Cl18 Cl 0.25000 0.41935 0.78413 1.00000
Cl19 Cl 0.00458 0.56597 0.88808 1.00000
Cl20 Cl 0.50458 0.56597 0.61192 1.00000
Cl21 Cl 0.44623 0.19768 0.37186 1.00000
Cl22 Cl 0.75000 0.01302 0.98568 1.00000
Cl23 Cl 0.75000 0.98698 0.48568 1.00000
Cl24 Cl 0.94623 0.80232 0.62814 1.00000
Cl25 Cl 0.25000 0.98698 0.01432 1.00000
Cl26 Cl 0.50458 0.43403 0.11192 1.00000
Cl27 Cl 0.75000 0.18066 0.74356 1.00000
Cl28 Cl 0.25000 0.81934 0.25644 1.00000
