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MnCuSi2(NiS2)4

Alexandria ALEX

Alex-ID: agm010346430 · Space group: P1 (#1)

Basic Information

Formula
MnCuSi2(NiS2)4
Alex-ID
agm010346430
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.11
ų
Cell a
5.1453
Å
Cell b
6.3437
Å
Cell c
9.6530
Å
α angle
89.51
°
β angle
105.48
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuSi2(NiS2)4
Mn
1.00 · 6.3%
Cu
1.00 · 6.3%
Si
2.00 · 12.5%
Ni
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.7396
eV/atom
Corrected total energy
-92.1648
eV
Raw total energy
-86.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
14.0907
Total magnetisation
0.6543
μB

Additional Information

Prototype ID

ABC2D4E8_34_spg1

Decomposition

MnNi3S4 Cu3SiS4 Ni3S2 SiS2 SiNi2

Computed at

2024-06-05 22:28:45.064820

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: agm010346430).

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 agm010346430
data_agm010346430
_cell_length_a     5.14526
_cell_length_b     6.34367
_cell_length_c     9.65302
_cell_angle_alpha  89.51202
_cell_angle_beta   105.48096
_cell_angle_gamma  66.07910
_cell_volume       275.11238
_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 0.63182 0.62398 0.87641 1.00000
  Cu1 Cu 0.11877 0.12746 0.37258 1.00000
  Si1 Si 0.74338 0.75386 0.25472 1.00000
  Si2 Si 0.25772 0.24636 0.74592 1.00000
  Ni1 Ni 0.37597 0.37886 0.12308 1.00000
  Ni2 Ni 0.87378 0.87058 0.62775 1.00000
  Ni3 Ni 0.00459 0.99527 0.99951 1.00000
  Ni4 Ni 0.49275 0.50328 0.49975 1.00000
  S1 S 0.55810 0.29961 0.93593 1.00000
  S2 S 0.05036 0.81040 0.43721 1.00000
  S3 S 0.82887 0.55085 0.68203 1.00000
  S4 S 0.32241 0.06085 0.18474 1.00000
  S5 S 0.67607 0.45067 0.31034 1.00000
  S6 S 0.17793 0.95136 0.80768 1.00000
  S7 S 0.94431 0.69034 0.07566 1.00000
  S8 S 0.44318 0.18626 0.56671 1.00000
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