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ZrTcCl4

Alexandria ALEX

Alex-ID: agm005441184 · Space group: F-43m (#216)

Basic Information

Formula
ZrTcCl4
Alex-ID
agm005441184
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
128.82
ų
Cell a
5.6688
Å
Cell b
5.6688
Å
Cell c
5.6688
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcCl4
Zr
1.00 · 16.7%
Tc
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
2.3246
eV/atom
Formation energy
0.4458
eV/atom
Corrected total energy
-21.2547
eV
Raw total energy
-21.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6029
Total magnetisation
3.4279
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrCl4 Tc

Computed at

2023-03-19 08:34:34.651906

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: agm005441184).

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 agm005441184
data_agm005441184
_cell_length_a     5.66885
_cell_length_b     5.66885
_cell_length_c     5.66885
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       128.81571
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.87486 0.37505 0.37505 1.00000
  Cl2 Cl 0.37505 0.37505 0.87486 1.00000
  Cl3 Cl 0.37505 0.87486 0.37505 1.00000
  Cl4 Cl 0.37505 0.37505 0.37505 1.00000
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