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Sr2Mg(CoSi)4

Alexandria ALEX

Alex-ID: agm020096112 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sr2Mg(CoSi)4
Alex-ID
agm020096112
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.76
ų
Cell a
6.1226
Å
Cell b
6.1226
Å
Cell c
10.7820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg(CoSi)4
Sr
4.00 · 18.2%
Mg
2.00 · 9.1%
Co
8.00 · 36.4%
Si
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5209
eV/atom
Corrected total energy
-121.7807
eV
Raw total energy
-121.7807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
14.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_17_spg63

Decomposition

Sr2Mg(CoSi)4

Computed at

2024-09-04 21:11:29.938317

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: agm020096112).

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 agm020096112
data_agm020096112
_cell_length_a     6.12264
_cell_length_b     6.12264
_cell_length_c     10.78203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.37330
_cell_volume       373.75763
_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
  Sr1 Sr 0.29526 0.70474 0.50000 1.00000
  Sr2 Sr 0.29526 0.70474 0.00000 1.00000
  Sr3 Sr 0.70474 0.29526 0.50000 1.00000
  Sr4 Sr 0.70474 0.29526 0.00000 1.00000
  Mg1 Mg 0.52766 0.52766 0.75000 1.00000
  Mg2 Mg 0.47234 0.47234 0.25000 1.00000
  Co1 Co 0.75699 0.00931 0.75000 1.00000
  Co2 Co 0.99069 0.24301 0.25000 1.00000
  Co3 Co 0.24301 0.99069 0.25000 1.00000
  Co4 Co 0.00931 0.75699 0.75000 1.00000
  Co5 Co 0.16999 0.16999 0.63286 1.00000
  Co6 Co 0.83001 0.83001 0.36714 1.00000
  Co7 Co 0.16999 0.16999 0.86714 1.00000
  Co8 Co 0.83001 0.83001 0.13286 1.00000
  Si1 Si 0.39826 0.02268 0.75000 1.00000
  Si2 Si 0.97732 0.60174 0.25000 1.00000
  Si3 Si 0.60174 0.97732 0.25000 1.00000
  Si4 Si 0.02268 0.39826 0.75000 1.00000
  Si5 Si 0.84723 0.84723 0.57504 1.00000
  Si6 Si 0.15277 0.15277 0.42496 1.00000
  Si7 Si 0.84723 0.84723 0.92496 1.00000
  Si8 Si 0.15277 0.15277 0.07504 1.00000
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