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CsZnSi

Alexandria ALEX

Alex-ID: agm002024950 · Space group: P1 (#1)

Basic Information

Formula
CsZnSi
Alex-ID
agm002024950
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.42
ų
Cell a
4.4577
Å
Cell b
5.8241
Å
Cell c
7.8498
Å
α angle
91.86
°
β angle
101.69
°
γ angle
107.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnSi
Cs
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.0878
eV/atom
Corrected total energy
-14.5883
eV
Raw total energy
-14.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1857
eV
DOS at Fermi level
2.0608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1317_spg8

Decomposition

Zn CsSi

Computed at

2021-11-16 07:14:03

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: agm002024950).

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 agm002024950
data_agm002024950
_cell_length_a     4.45774
_cell_length_b     5.82412
_cell_length_c     7.84983
_cell_angle_alpha  91.85905
_cell_angle_beta   101.68578
_cell_angle_gamma  107.47013
_cell_volume       189.41994
_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 0.87728 0.98018 0.01548 1.00000
  Cs2 Cs 0.37743 0.55410 0.32987 1.00000
  Zn1 Zn 0.55492 0.39626 0.78092 1.00000
  Zn2 Zn 0.18351 0.95964 0.61960 1.00000
  Si1 Si 0.09657 0.54036 0.73718 1.00000
  Si2 Si 0.74386 0.15213 0.55688 1.00000
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