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ZnCrSi

Alexandria ALEX

Alex-ID: agm004096536 · Space group: Fmm2 (#42)

Basic Information

Formula
ZnCrSi
Alex-ID
agm004096536
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
40.35
ų
Cell a
6.4384
Å
Cell b
6.3323
Å
Cell c
2.5953
Å
α angle
80.58
°
β angle
75.99
°
γ angle
23.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCrSi
Cr
1.00 · 33.3%
Si
1.00 · 33.3%
Zn
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4806
eV/atom
Formation energy
0.2318
eV/atom
Corrected total energy
-15.6292
eV
Raw total energy
-15.6292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.5521
Total magnetisation
0.5398
μB

Additional Information

Prototype ID

ABC_172_spg42

Decomposition

Cr3Si Zn CrSi2

Computed at

2023-03-04 04:05:43.954334

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: agm004096536).

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 agm004096536
data_agm004096536
_cell_length_a     6.43840
_cell_length_b     6.33235
_cell_length_c     2.59526
_cell_angle_alpha  80.57756
_cell_angle_beta   75.99100
_cell_angle_gamma  23.43144
_cell_volume       40.35338
_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
  Cr1 Cr 0.99375 0.99375 0.00625 1.00000
  Si1 Si 0.34835 0.34835 0.65165 1.00000
  Zn1 Zn 0.65791 0.65791 0.34209 1.00000
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