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Zr4C2Cl5

Alexandria ALEX

Alex-ID: agm002201835 · Space group: C2/m (#12)

Basic Information

Formula
Zr4C2Cl5
Alex-ID
agm002201835
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.70
ų
Cell a
3.3651
Å
Cell b
7.3476
Å
Cell c
9.4231
Å
α angle
96.55
°
β angle
100.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4C2Cl5
C
2.00 · 18.2%
Zr
4.00 · 36.4%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3363
eV/atom
Formation energy
-1.4442
eV/atom
Corrected total energy
-74.7954
eV
Raw total energy
-74.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_83_spg12

Decomposition

Zr6CCl14 Zr2CCl2 C

Computed at

2018-07-14 15:32:01

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: agm002201835).

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 agm002201835
data_agm002201835
_cell_length_a     3.36513
_cell_length_b     7.34762
_cell_length_c     9.42307
_cell_angle_alpha  96.55250
_cell_angle_beta   100.28906
_cell_angle_gamma  90.00284
_cell_volume       227.69772
_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
  C1 C 0.46172 0.51698 0.92348 1.00000
  C2 C 0.53828 0.48302 0.07652 1.00000
  Zr1 Zr 0.34841 0.41955 0.69705 1.00000
  Zr2 Zr 0.98011 0.30019 0.96022 1.00000
  Zr3 Zr 0.65159 0.58045 0.30295 1.00000
  Zr4 Zr 0.01989 0.69981 0.03978 1.00000
  Cl1 Cl 0.84286 0.14596 0.68600 1.00000
  Cl2 Cl 0.15714 0.85404 0.31400 1.00000
  Cl3 Cl 0.80743 0.66684 0.61504 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.19257 0.33316 0.38496 1.00000
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