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Mn10CuRhSe16

Alexandria ALEX

Alex-ID: agm010423914 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mn10CuRhSe16
Alex-ID
agm010423914
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
598.85
ų
Cell a
13.0005
Å
Cell b
13.0005
Å
Cell c
13.0005
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn10CuRhSe16
Mn
10.00 · 35.7%
Cu
1.00 · 3.6%
Rh
1.00 · 3.6%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-170.1418
eV
Raw total energy
-170.1418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9780
Total magnetisation
37.8612
μB

Additional Information

Prototype ID

ABC10D16_4_spg160

Decomposition

MnSe2 Mn2CuSe4 MnSe MnRh

Computed at

2024-07-18 21:52:30.519970

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: agm010423914).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010423914
data_agm010423914
_cell_length_a     13.00046
_cell_length_b     13.00046
_cell_length_c     13.00046
_cell_angle_alpha  33.58310
_cell_angle_beta   33.58310
_cell_angle_gamma  33.58310
_cell_volume       598.84847
_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 0.74855 0.74855 0.74855 1.00000
  Mn2 Mn 0.24766 0.24766 0.24766 1.00000
  Mn3 Mn 0.00435 0.49292 0.00435 1.00000
  Mn4 Mn 0.50393 0.99393 0.50393 1.00000
  Mn5 Mn 0.50393 0.50393 0.99393 1.00000
  Mn6 Mn 0.00435 0.00435 0.49292 1.00000
  Mn7 Mn 0.99393 0.50393 0.50393 1.00000
  Mn8 Mn 0.49292 0.00435 0.00435 1.00000
  Mn9 Mn 0.43781 0.43781 0.43781 1.00000
  Mn10 Mn 0.93761 0.93761 0.93761 1.00000
  Cu1 Cu 0.06253 0.06253 0.06253 1.00000
  Rh1 Rh 0.56319 0.56319 0.56319 1.00000
  Se1 Se 0.12914 0.12914 0.12914 1.00000
  Se2 Se 0.62885 0.62885 0.62885 1.00000
  Se3 Se 0.86423 0.39228 0.86423 1.00000
  Se4 Se 0.36422 0.89246 0.36422 1.00000
  Se5 Se 0.86423 0.86423 0.39228 1.00000
  Se6 Se 0.36422 0.36422 0.89246 1.00000
  Se7 Se 0.39228 0.86423 0.86423 1.00000
  Se8 Se 0.89246 0.36422 0.36422 1.00000
  Se9 Se 0.37064 0.37064 0.37064 1.00000
  Se10 Se 0.87014 0.87014 0.87014 1.00000
  Se11 Se 0.63905 0.10112 0.63905 1.00000
  Se12 Se 0.13975 0.60011 0.13975 1.00000
  Se13 Se 0.63905 0.63905 0.10112 1.00000
  Se14 Se 0.13975 0.13975 0.60011 1.00000
  Se15 Se 0.10112 0.63905 0.63905 1.00000
  Se16 Se 0.60011 0.13975 0.13975 1.00000
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