Cs(Zr3Se4)4

Alexandria ALEX

Alex-ID: agm018465733 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs(Zr3Se4)4

Alex-ID

agm018465733

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

722.45

Å³

Cell a

7.4446

Cell b

10.5801

Cell c

11.2234

α angle

118.13

β angle

109.36

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(Zr3Se4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3907

eV/atom

Corrected total energy

-199.6151

Raw total energy

-199.6151

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.1164

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

Cs(Zr3Se4)4

Computed at

2024-12-29 23:52:30

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: agm018465733).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm018465733
data_agm018465733
_cell_length_a     7.44460
_cell_length_b     10.58008
_cell_length_c     11.22344
_cell_angle_alpha  118.13033
_cell_angle_beta   109.35578
_cell_angle_gamma  89.99547
_cell_volume       722.44890
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.55992 0.36025 0.87107 1.00000
  Zr2 Zr 0.06081 0.36003 0.87124 1.00000
  Zr3 Zr 0.37107 0.12828 0.49001 1.00000
  Zr4 Zr 0.86739 0.12885 0.48792 1.00000
  Zr5 Zr 0.44443 0.51176 0.64156 1.00000
  Zr6 Zr 0.94502 0.50980 0.63867 1.00000
  Zr7 Zr 0.93919 0.63997 0.12876 1.00000
  Zr8 Zr 0.44008 0.63975 0.12893 1.00000
  Zr9 Zr 0.13261 0.87115 0.51208 1.00000
  Zr10 Zr 0.62893 0.87172 0.50999 1.00000
  Zr11 Zr 0.05498 0.49020 0.36133 1.00000
  Zr12 Zr 0.55557 0.48824 0.35844 1.00000
  Se1 Se 0.97541 0.05455 0.69999 1.00000
  Se2 Se 0.47706 0.05388 0.70295 1.00000
  Se3 Se 0.80097 0.29807 0.35110 1.00000
  Se4 Se 0.30342 0.30072 0.35549 1.00000
  Se5 Se 0.09869 0.64562 0.94499 1.00000
  Se6 Se 0.59853 0.64854 0.94669 1.00000
  Se7 Se 0.52294 0.94612 0.29705 1.00000
  Se8 Se 0.02459 0.94545 0.30001 1.00000
  Se9 Se 0.69658 0.69928 0.64451 1.00000
  Se10 Se 0.19903 0.70193 0.64890 1.00000
  Se11 Se 0.40147 0.35146 0.05331 1.00000
  Se12 Se 0.90131 0.35438 0.05501 1.00000
  Se13 Se 0.79214 0.66761 0.33381 1.00000
  Se14 Se 0.29173 0.66642 0.33309 1.00000
  Se15 Se 0.70827 0.33358 0.66691 1.00000
  Se16 Se 0.20786 0.33239 0.66619 1.00000

Get direct link