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CsSr2Zn3

Alexandria ALEX

Alex-ID: agm034224120 · Space group: Pmm2 (#25)

Basic Information

Formula
CsSr2Zn3
Alex-ID
agm034224120
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
235.56
ų
Cell a
4.3552
Å
Cell b
4.5462
Å
Cell c
11.8971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr2Zn3
Cs
1.00 · 16.7%
Sr
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-8.4525
eV
Raw total energy
-8.4525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2045_spg44

Decomposition

SrZn SrZn2 Cs

Computed at

2025-04-14 15:02:30

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: agm034224120).

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 agm034224120
data_agm034224120
_cell_length_a     4.35521
_cell_length_b     4.54617
_cell_length_c     11.89712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.55764
_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
  Cs1 Cs 0.50000 0.00000 0.30787 1.00000
  Sr1 Sr 0.00000 0.00000 0.95072 1.00000
  Sr2 Sr 0.00000 0.50000 0.62743 1.00000
  Zn1 Zn 0.50000 0.50000 0.83350 1.00000
  Zn2 Zn 0.50000 0.50000 0.05352 1.00000
  Zn3 Zn 0.50000 0.00000 0.72697 1.00000
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