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SrZn2Co3

Alexandria ALEX

Alex-ID: agm033506411 · Space group: Cmmm (#65)

Basic Information

Formula
SrZn2Co3
Alex-ID
agm033506411
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.73
ų
Cell a
5.2667
Å
Cell b
5.2667
Å
Cell c
3.9516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZn2Co3
Sr
1.00 · 16.7%
Zn
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-25.4055
eV
Raw total energy
-25.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.5685
Total magnetisation
3.7523
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

SrZn2 Co

Computed at

2024-09-13 13:12:15.641013

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: agm033506411).

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 agm033506411
data_agm033506411
_cell_length_a     5.26670
_cell_length_b     5.26670
_cell_length_c     3.95159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.92824
_cell_volume       97.72524
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.85430 0.14570 0.00000 1.00000
  Co3 Co 0.14570 0.85430 0.00000 1.00000
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