Navigation

HEAS Data Platform · Materials Science Database

Ca(ZrTe2)2

Alexandria ALEX

Alex-ID: agm003454258 · Space group: Cmcm (#63)

Basic Information

Formula
Ca(ZrTe2)2
Alex-ID
agm003454258
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
418.20
ų
Cell a
4.1972
Å
Cell b
7.0840
Å
Cell c
14.7263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.23
°

Composition

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

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.9693
eV/atom
Corrected total energy
-76.9008
eV
Raw total energy
-76.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.2286
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

ZrTe2 Zr3Te4 CaTe

Computed at

2022-02-16 06:12:34.579486

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: agm003454258).

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 agm003454258
data_agm003454258
_cell_length_a     4.19722
_cell_length_b     7.08401
_cell_length_c     14.72628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.23225
_cell_volume       418.20347
_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
  Ca1 Ca 0.61996 0.23991 0.75000 1.00000
  Ca2 Ca 0.38004 0.76009 0.25000 1.00000
  Zr1 Zr 0.12787 0.25573 0.43706 1.00000
  Zr2 Zr 0.87213 0.74427 0.93706 1.00000
  Zr3 Zr 0.12787 0.25573 0.06294 1.00000
  Zr4 Zr 0.87213 0.74427 0.56294 1.00000
  Te1 Te 0.77371 0.54743 0.11652 1.00000
  Te2 Te 0.77371 0.54743 0.38348 1.00000
  Te3 Te 0.22629 0.45257 0.88348 1.00000
  Te4 Te 0.22629 0.45257 0.61652 1.00000
  Te5 Te 0.94700 0.89401 0.75000 1.00000
  Te6 Te 0.05300 0.10599 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
Get direct link