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Ca2ZrF8

Alexandria ALEX

Alex-ID: agm005998293 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2ZrF8
Alex-ID
agm005998293
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
183.86
ų
Cell a
4.4704
Å
Cell b
6.8924
Å
Cell c
6.8911
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZrF8
Ca
2.00 · 18.2%
Zr
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-4.0586
eV/atom
Corrected total energy
-68.5611
eV
Raw total energy
-68.5611
eV

Electronic Structure

Indirect band gap
5.3724
eV
Direct band gap
5.3863
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1884
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

CaZrF6 CaF2

Computed at

2023-10-14 23:07:59.257953

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: agm005998293).

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 agm005998293
data_agm005998293
_cell_length_a     4.47044
_cell_length_b     6.89236
_cell_length_c     6.89108
_cell_angle_alpha  120.01334
_cell_angle_beta   89.99531
_cell_angle_gamma  90.00272
_cell_volume       183.85588
_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
  Ca1 Ca 0.26779 0.33336 0.66673 1.00000
  Ca2 Ca 0.73221 0.66664 0.33325 1.00000
  Zr1 Zr 0.00000 0.00000 0.99999 1.00000
  F1 F 0.23450 0.66662 0.33317 1.00000
  F2 F 0.76550 0.33338 0.66680 1.00000
  F3 F 0.75460 0.85505 0.14393 1.00000
  F4 F 0.24542 0.14395 0.28892 1.00000
  F5 F 0.24542 0.71111 0.85497 1.00000
  F6 F 0.24540 0.14495 0.85606 1.00000
  F7 F 0.75459 0.85605 0.71106 1.00000
  F8 F 0.75458 0.28889 0.14502 1.00000
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