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Mn4Co4S3

Alexandria ALEX

Alex-ID: agm009021111 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mn4Co4S3
Alex-ID
agm009021111
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.92
ų
Cell a
2.9979
Å
Cell b
5.3948
Å
Cell c
10.2483
Å
α angle
74.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Co4S3
Mn
4.00 · 36.4%
Co
4.00 · 36.4%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.3195
eV/atom
Corrected total energy
-81.0697
eV
Raw total energy
-79.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.1646
Total magnetisation
18.4620
μB

Additional Information

Prototype ID

A3B4C4_639_spg65

Decomposition

Mn3Co2 Co MnS

Computed at

2024-07-13 21:55:37.300167

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: agm009021111).

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 agm009021111
data_agm009021111
_cell_length_a     2.99793
_cell_length_b     5.39482
_cell_length_c     10.24827
_cell_angle_alpha  74.75747
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.91724
_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 0.24634 0.50750 1.00000
  Mn2 Mn 0.50000 0.75366 0.49250 1.00000
  Mn3 Mn 0.50000 0.09050 0.81782 1.00000
  Mn4 Mn 0.50000 0.90950 0.18218 1.00000
  Co1 Co 0.00000 0.57036 0.34838 1.00000
  Co2 Co 0.00000 0.91887 0.65152 1.00000
  Co3 Co 0.00000 0.42964 0.65162 1.00000
  Co4 Co 0.00000 0.08113 0.34848 1.00000
  S1 S 0.50000 0.62015 0.75977 1.00000
  S2 S 0.50000 0.37985 0.24023 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
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