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MnCoReCSBr

Alexandria ALEX

Alex-ID: agm002050146 · Space group: Cm (#8)

Basic Information

Formula
MnCoReCSBr
Alex-ID
agm002050146
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.51
ų
Cell a
3.0224
Å
Cell b
4.1557
Å
Cell c
9.4022
Å
α angle
101.24
°
β angle
98.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoReCSBr
C
1.00 · 16.7%
Co
1.00 · 16.7%
Mn
1.00 · 16.7%
Re
1.00 · 16.7%
S
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4512
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-44.0726
eV
Raw total energy
-43.4091
eV

Electronic Structure

Indirect band gap
0.0638
eV
Direct band gap
0.1107
eV
DOS at Fermi level
3.3024
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABCDEF_99_spg8

Decomposition

CoRe MnCoS2 CoRe3 MnBr2 C

Computed at

2023-03-24 20:38:20.721745

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: agm002050146).

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 agm002050146
data_agm002050146
_cell_length_a     3.02241
_cell_length_b     4.15570
_cell_length_c     9.40219
_cell_angle_alpha  101.23934
_cell_angle_beta   98.49387
_cell_angle_gamma  89.99878
_cell_volume       114.50797
_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
  C1 C 0.59226 0.97473 0.18765 1.00000
  Co1 Co 0.67443 0.30405 0.36644 1.00000
  Mn1 Mn 0.06765 0.20326 0.13411 1.00000
  Re1 Re 0.13713 0.74320 0.28525 1.00000
  S1 S 0.23987 0.55664 0.50891 1.00000
  Br1 Br 0.95849 0.25605 0.89605 1.00000
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