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MnCo8Cu3S16

Alexandria ALEX

Alex-ID: agm021012557 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
MnCo8Cu3S16
Alex-ID
agm021012557
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
428.56
ų
Cell a
6.7174
Å
Cell b
6.7174
Å
Cell c
9.4975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo8Cu3S16
Mn
1.00 · 3.6%
Co
8.00 · 28.6%
Cu
3.00 · 10.7%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.7917
eV/atom
Corrected total energy
-166.8454
eV
Raw total energy
-156.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5532
Total magnetisation
3.4248
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Co9Cu3S16 Co3S4 Mn2CuS4

Computed at

2024-09-13 13:08:00.824681

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: agm021012557).

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 agm021012557
data_agm021012557
_cell_length_a     6.71741
_cell_length_b     6.71741
_cell_length_c     9.49752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.56247
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.25006 0.50000 0.62339 1.00000
  Co2 Co 0.75284 0.00000 0.12511 1.00000
  Co3 Co 0.74994 0.50000 0.62339 1.00000
  Co4 Co 0.24716 0.00000 0.12511 1.00000
  Co5 Co 0.00000 0.24716 0.87489 1.00000
  Co6 Co 0.50000 0.74994 0.37661 1.00000
  Co7 Co 0.50000 0.25006 0.37661 1.00000
  Co8 Co 0.00000 0.75284 0.87489 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.74969 1.00000
  Cu3 Cu 0.00000 0.50000 0.25031 1.00000
  S1 S 0.77585 0.50000 0.86202 1.00000
  S2 S 0.27567 0.00000 0.36252 1.00000
  S3 S 0.22415 0.50000 0.86202 1.00000
  S4 S 0.72433 0.00000 0.36252 1.00000
  S5 S 0.50000 0.22415 0.13798 1.00000
  S6 S 0.00000 0.72433 0.63748 1.00000
  S7 S 0.50000 0.77585 0.13798 1.00000
  S8 S 0.00000 0.27567 0.63748 1.00000
  S9 S 0.22296 0.00000 0.88818 1.00000
  S10 S 0.72374 0.50000 0.38843 1.00000
  S11 S 0.77704 0.00000 0.88818 1.00000
  S12 S 0.27626 0.50000 0.38843 1.00000
  S13 S 0.50000 0.27626 0.61157 1.00000
  S14 S 0.00000 0.77704 0.11182 1.00000
  S15 S 0.50000 0.72374 0.61157 1.00000
  S16 S 0.00000 0.22296 0.11182 1.00000
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