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Zr2Cl3

Alexandria ALEX

Alex-ID: agm005507423 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Cl3
Alex-ID
agm005507423
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
217.52
ų
Cell a
7.5668
Å
Cell b
6.7405
Å
Cell c
6.3932
Å
α angle
70.30
°
β angle
57.00
°
γ angle
52.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cl3
Zr
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5257
eV/atom
Formation energy
-1.3310
eV/atom
Corrected total energy
-55.0254
eV
Raw total energy
-55.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.3924
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3_512_spg43

Decomposition

ZrCl2 ZrCl

Computed at

2023-03-20 22:24:16.598826

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: agm005507423).

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 agm005507423
data_agm005507423
_cell_length_a     7.56682
_cell_length_b     6.74046
_cell_length_c     6.39322
_cell_angle_alpha  70.30199
_cell_angle_beta   56.99931
_cell_angle_gamma  52.69871
_cell_volume       217.52305
_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 0.34588 0.74817 0.39821 1.00000
  Zr2 Zr 0.50774 0.39821 0.74817 1.00000
  Zr3 Zr 0.50183 0.90412 0.74226 1.00000
  Zr4 Zr 0.85179 0.74226 0.90412 1.00000
  Cl1 Cl 0.77599 0.58273 0.37916 1.00000
  Cl2 Cl 0.26213 0.37916 0.58273 1.00000
  Cl3 Cl 0.66727 0.47401 0.98787 1.00000
  Cl4 Cl 0.87084 0.98787 0.47401 1.00000
  Cl5 Cl 0.10826 0.89174 0.89174 1.00000
  Cl6 Cl 0.35826 0.14174 0.14174 1.00000
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