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SrCaZn

Alexandria ALEX

Alex-ID: agm014766049 · Space group: Cmcm (#63)

Basic Information

Formula
SrCaZn
Alex-ID
agm014766049
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.46
ų
Cell a
11.1919
Å
Cell b
11.1919
Å
Cell c
5.0032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaZn
Sr
2.00 · 33.3%
Ca
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0763
eV/atom
Corrected total energy
-10.3976
eV
Raw total energy
-10.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
6.9262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

CaZn Sr

Computed at

2025-04-16 13:26:52

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: agm014766049).

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 agm014766049
data_agm014766049
_cell_length_a     11.19190
_cell_length_b     11.19190
_cell_length_c     5.00324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.98850
_cell_volume       214.46171
_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 0.18479 0.81521 0.25000 1.00000
  Sr2 Sr 0.81521 0.18479 0.75000 1.00000
  Ca1 Ca 0.05686 0.94314 0.75000 1.00000
  Ca2 Ca 0.94314 0.05686 0.25000 1.00000
  Zn1 Zn 0.56035 0.43965 0.25000 1.00000
  Zn2 Zn 0.43965 0.56035 0.75000 1.00000
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