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Zr2Cr2F3

Alexandria ALEX

Alex-ID: agm005262114 · Space group: Cm (#8)

Basic Information

Formula
Zr2Cr2F3
Alex-ID
agm005262114
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
238.04
ų
Cell a
6.4093
Å
Cell b
6.4093
Å
Cell c
5.9546
Å
α angle
91.61
°
β angle
91.61
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cr2F3
Zr
4.00 · 28.6%
Cr
4.00 · 28.6%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.7132
eV/atom
Formation energy
-1.4635
eV/atom
Corrected total energy
-101.6981
eV
Raw total energy
-93.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
5.6697
Total magnetisation
14.1452
μB

Additional Information

Prototype ID

A2B2C3_153_spg8

Decomposition

Zr ZrCr2 ZrF4

Computed at

2023-05-06 21:48:50.090603

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: agm005262114).

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 agm005262114
data_agm005262114
_cell_length_a     6.40931
_cell_length_b     6.40931
_cell_length_c     5.95464
_cell_angle_alpha  91.61277
_cell_angle_beta   91.61277
_cell_angle_gamma  103.05679
_cell_volume       238.04423
_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 0.85774 0.85774 0.18991 1.00000
  Zr2 Zr 0.79710 0.32116 0.34858 1.00000
  Zr3 Zr 0.32116 0.79710 0.34858 1.00000
  Zr4 Zr 0.22740 0.22740 0.22571 1.00000
  Cr1 Cr 0.04118 0.50072 0.90389 1.00000
  Cr2 Cr 0.04968 0.04968 0.67555 1.00000
  Cr3 Cr 0.40666 0.40666 0.64999 1.00000
  Cr4 Cr 0.50072 0.04118 0.90389 1.00000
  F1 F 0.64392 0.64392 0.39056 1.00000
  F2 F 0.39730 0.78025 0.69878 1.00000
  F3 F 0.78025 0.39730 0.69878 1.00000
  F4 F 0.33042 0.58185 0.06446 1.00000
  F5 F 0.58185 0.33042 0.06446 1.00000
  F6 F 0.82064 0.82064 0.83689 1.00000
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