Navigation

HEAS Data Platform · Materials Science Database

ZrCl3

Alexandria ALEX

Alex-ID: agm005279353 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrCl3
Alex-ID
agm005279353
Elements
2
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,104.32
ų
Cell a
13.4947
Å
Cell b
13.4947
Å
Cell c
7.2846
Å
α angle
76.27
°
β angle
76.27
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCl3
Zr
6.00 · 25.0%
Cl
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.1701
eV/atom
Corrected total energy
-125.9397
eV
Raw total energy
-125.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.7909
Total magnetisation
2.1481
μB

Additional Information

Prototype ID

AB3_3592_spg12

Decomposition

ZrCl3

Computed at

2023-05-09 13:27:34.648892

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: agm005279353).

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 agm005279353
data_agm005279353
_cell_length_a     13.49467
_cell_length_b     13.49467
_cell_length_c     7.28464
_cell_angle_alpha  76.26568
_cell_angle_beta   76.26568
_cell_angle_gamma  59.95176
_cell_volume       1104.31828
_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 0.08560 0.08560 0.50013 1.00000
  Zr2 Zr 0.91440 0.91440 0.49987 1.00000
  Zr3 Zr 0.08562 0.32861 0.49996 1.00000
  Zr4 Zr 0.67139 0.91438 0.50004 1.00000
  Zr5 Zr 0.91438 0.67139 0.50004 1.00000
  Zr6 Zr 0.32861 0.08562 0.49996 1.00000
  Cl1 Cl 0.02000 0.02000 0.26576 1.00000
  Cl2 Cl 0.98000 0.98000 0.73424 1.00000
  Cl3 Cl 0.01091 0.27396 0.26964 1.00000
  Cl4 Cl 0.72604 0.98909 0.73036 1.00000
  Cl5 Cl 0.98909 0.72604 0.73036 1.00000
  Cl6 Cl 0.27396 0.01091 0.26964 1.00000
  Cl7 Cl 0.97174 0.23464 0.73092 1.00000
  Cl8 Cl 0.76536 0.02826 0.26908 1.00000
  Cl9 Cl 0.02826 0.76536 0.26908 1.00000
  Cl10 Cl 0.23464 0.97174 0.73092 1.00000
  Cl11 Cl 0.27372 0.27372 0.26830 1.00000
  Cl12 Cl 0.72628 0.72628 0.73170 1.00000
  Cl13 Cl 0.23468 0.23468 0.73026 1.00000
  Cl14 Cl 0.76532 0.76532 0.26974 1.00000
  Cl15 Cl 0.97982 0.48000 0.73429 1.00000
  Cl16 Cl 0.52000 0.02018 0.26571 1.00000
  Cl17 Cl 0.02018 0.52000 0.26571 1.00000
  Cl18 Cl 0.48000 0.97982 0.73429 1.00000
Get direct link