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Ce(ZrTe2)2

Alexandria ALEX

Alex-ID: agm003454289 · Space group: Cmcm (#63)

Basic Information

Formula
Ce(ZrTe2)2
Alex-ID
agm003454289
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
410.46
ų
Cell a
4.1161
Å
Cell b
7.0762
Å
Cell c
14.7291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ZrTe2)2
Ce
2.00 · 14.3%
Zr
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.9162
eV/atom
Corrected total energy
-84.0208
eV
Raw total energy
-84.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
22.4737
Total magnetisation
1.7523
μB

Additional Information

Prototype ID

AB2C4_1451_spg63

Decomposition

Ce3Te4 Zr3Te4

Computed at

2022-02-20 08:22:12.540317

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: agm003454289).

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 agm003454289
data_agm003454289
_cell_length_a     4.11607
_cell_length_b     7.07620
_cell_length_c     14.72911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90819
_cell_volume       410.45713
_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
  Ce1 Ce 0.60274 0.20549 0.75000 1.00000
  Ce2 Ce 0.39726 0.79451 0.25000 1.00000
  Zr1 Zr 0.15257 0.30515 0.44142 1.00000
  Zr2 Zr 0.84743 0.69485 0.94142 1.00000
  Zr3 Zr 0.15257 0.30515 0.05858 1.00000
  Zr4 Zr 0.84743 0.69485 0.55858 1.00000
  Te1 Te 0.78252 0.56504 0.12692 1.00000
  Te2 Te 0.78252 0.56504 0.37308 1.00000
  Te3 Te 0.21748 0.43496 0.87308 1.00000
  Te4 Te 0.21748 0.43496 0.62692 1.00000
  Te5 Te 0.93008 0.86017 0.75000 1.00000
  Te6 Te 0.06992 0.13983 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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