Mn4Cu3(RhSe6)2
Alexandria ALEXAlex-ID: agm009451997 · Space group: C2/m (#12)
Basic Information
Formula
Mn4Cu3(RhSe6)2
Alex-ID
agm009451997
Elements
4
Sites
42
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
847.49
ų
Cell a
7.3379
Å
Cell b
7.3379
Å
Cell c
18.2334
Å
α angle
89.74
°
β angle
90.26
°
γ angle
120.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cu3(RhSe6)2
Mn
8.00 · 19.0%
Cu
6.00 · 14.3%
Rh
4.00 · 9.5%
Se
24.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4056
eV/atom
Corrected total energy
-228.5328
eV
Raw total energy
-228.5328
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
14.3954
Total magnetisation
26.1120
μB
Additional Information
Prototype ID
A2B3C4D12_47_spg12
Decomposition
Mn4Cu3(RhSe6)2
Computed at
2025-01-21 05:06:38
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: agm009451997).
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 agm009451997
data_agm009451997
_cell_length_a 7.33795
_cell_length_b 7.33795
_cell_length_c 18.23341
_cell_angle_alpha 89.73523
_cell_angle_beta 90.26477
_cell_angle_gamma 120.31966
_cell_volume 847.48753
_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
Mn1 Mn 0.83443 0.16557 0.16742 1.00000
Mn2 Mn 0.16557 0.83443 0.83258 1.00000
Mn3 Mn 0.50000 0.00000 0.50000 1.00000
Mn4 Mn 0.83426 0.66606 0.16699 1.00000
Mn5 Mn 0.16574 0.33394 0.83301 1.00000
Mn6 Mn 0.00000 0.50000 0.50000 1.00000
Mn7 Mn 0.33394 0.16574 0.16699 1.00000
Mn8 Mn 0.66606 0.83426 0.83301 1.00000
Cu1 Cu 0.66734 0.33266 0.95986 1.00000
Cu2 Cu 0.99786 0.00214 0.62481 1.00000
Cu3 Cu 0.33635 0.66365 0.29428 1.00000
Cu4 Cu 0.66365 0.33635 0.70572 1.00000
Cu5 Cu 0.00214 0.99786 0.37519 1.00000
Cu6 Cu 0.33266 0.66734 0.04014 1.00000
Rh1 Rh 0.33043 0.66957 0.66721 1.00000
Rh2 Rh 0.66957 0.33043 0.33279 1.00000
Rh3 Rh 0.00000 0.00000 0.00000 1.00000
Rh4 Rh 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.84459 0.15541 0.91404 1.00000
Se2 Se 0.17646 0.82354 0.57956 1.00000
Se3 Se 0.51310 0.48690 0.24784 1.00000
Se4 Se 0.99879 0.00121 0.75712 1.00000
Se5 Se 0.33310 0.66690 0.42562 1.00000
Se6 Se 0.66740 0.33260 0.09137 1.00000
Se7 Se 0.31014 0.15570 0.91376 1.00000
Se8 Se 0.63818 0.82003 0.58077 1.00000
Se9 Se 0.98063 0.48848 0.24670 1.00000
Se10 Se 0.84430 0.68986 0.91376 1.00000
Se11 Se 0.17997 0.36182 0.58077 1.00000
Se12 Se 0.51152 0.01937 0.24670 1.00000
Se13 Se 0.48690 0.51310 0.75216 1.00000
Se14 Se 0.82354 0.17646 0.42044 1.00000
Se15 Se 0.15541 0.84459 0.08596 1.00000
Se16 Se 0.33260 0.66740 0.90863 1.00000
Se17 Se 0.66690 0.33310 0.57438 1.00000
Se18 Se 0.00121 0.99879 0.24288 1.00000
Se19 Se 0.01937 0.51152 0.75330 1.00000
Se20 Se 0.36182 0.17997 0.41923 1.00000
Se21 Se 0.68986 0.84430 0.08624 1.00000
Se22 Se 0.48848 0.98063 0.75330 1.00000
Se23 Se 0.82003 0.63818 0.41923 1.00000
Se24 Se 0.15570 0.31014 0.08624 1.00000
