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Cs(ZrTe2)3

Alexandria ALEX

Alex-ID: agm006007101 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs(ZrTe2)3
Alex-ID
agm006007101
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
666.59
ų
Cell a
4.0337
Å
Cell b
13.1825
Å
Cell c
13.0492
Å
α angle
106.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ZrTe2)3
Cs
2.00 · 10.0%
Zr
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.8878
eV/atom
Corrected total energy
-108.4588
eV
Raw total energy
-108.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_682_spg11

Decomposition

Cs(Zr3Te4)3 Cs2ZrTe3 Cs(ZrTe2)4

Computed at

2023-09-23 21:57:48

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: agm006007101).

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 agm006007101
data_agm006007101
_cell_length_a     4.03374
_cell_length_b     13.18253
_cell_length_c     13.04916
_cell_angle_alpha  106.12360
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.59411
_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 0.75000 0.61451 0.89007 1.00000
  Cs2 Cs 0.25000 0.38549 0.10993 1.00000
  Zr1 Zr 0.75000 0.35473 0.47054 1.00000
  Zr2 Zr 0.25000 0.64527 0.52946 1.00000
  Zr3 Zr 0.75000 0.73517 0.30957 1.00000
  Zr4 Zr 0.25000 0.26483 0.69043 1.00000
  Zr5 Zr 0.75000 0.96009 0.85047 1.00000
  Zr6 Zr 0.25000 0.03991 0.14953 1.00000
  Te1 Te 0.75000 0.16083 0.53588 1.00000
  Te2 Te 0.25000 0.83917 0.46412 1.00000
  Te3 Te 0.75000 0.13714 0.04341 1.00000
  Te4 Te 0.25000 0.86286 0.95659 1.00000
  Te5 Te 0.75000 0.75491 0.67917 1.00000
  Te6 Te 0.25000 0.24509 0.32083 1.00000
  Te7 Te 0.75000 0.53518 0.36861 1.00000
  Te8 Te 0.25000 0.46482 0.63139 1.00000
  Te9 Te 0.75000 0.33030 0.85157 1.00000
  Te10 Te 0.25000 0.66970 0.14843 1.00000
  Te11 Te 0.75000 0.94543 0.25028 1.00000
  Te12 Te 0.25000 0.05457 0.74972 1.00000
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