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Cs2AcZr2S7

Alexandria ALEX

Alex-ID: agm004592953 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2AcZr2S7
Alex-ID
agm004592953
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
350.93
ų
Cell a
5.0345
Å
Cell b
5.0345
Å
Cell c
14.2969
Å
α angle
79.84
°
β angle
79.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AcZr2S7
Cs
2.00 · 16.7%
Ac
1.00 · 8.3%
Zr
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.8837
eV/atom
Corrected total energy
-74.4141
eV
Raw total energy
-69.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Ac2ZrS5 Cs(ZrS2)4 Cs4Zr3S14 Cs2ZrS3

Computed at

2022-06-26 13:57:03.124241

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: agm004592953).

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 agm004592953
data_agm004592953
_cell_length_a     5.03453
_cell_length_b     5.03453
_cell_length_c     14.29686
_cell_angle_alpha  79.84399
_cell_angle_beta   79.84399
_cell_angle_gamma  89.99989
_cell_volume       350.92772
_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 0.81397 0.81397 0.37091 1.00000
  Cs2 Cs 0.18603 0.18603 0.62909 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.59616 0.59616 0.80858 1.00000
  Zr2 Zr 0.40384 0.40384 0.19142 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.31813 0.31813 0.36266 1.00000
  S3 S 0.68187 0.68187 0.63734 1.00000
  S4 S 0.92421 0.42432 0.15085 1.00000
  S5 S 0.42432 0.92421 0.15085 1.00000
  S6 S 0.57568 0.07579 0.84915 1.00000
  S7 S 0.07579 0.57568 0.84915 1.00000
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