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Ca2ZrFeSi2O9F

Alexandria ALEX

Alex-ID: agm010344043 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2ZrFeSi2O9F
Alex-ID
agm010344043
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.86
ų
Cell a
5.4547
Å
Cell b
5.6143
Å
Cell c
7.5584
Å
α angle
103.96
°
β angle
103.29
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZrFeSi2O9F
Ca
2.00 · 12.5%
Zr
1.00 · 6.3%
Fe
1.00 · 6.3%
Si
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-3.3137
eV/atom
Corrected total energy
-130.9240
eV
Raw total energy
-121.8704
eV

Electronic Structure

Indirect band gap
2.8799
eV
Direct band gap
2.9182
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9256
μB

Additional Information

Prototype ID

ABCD2E2F9_8_spg1

Decomposition

Ca3Fe2(SiO4)3 ZrSiO4 CaF2 ZrO2

Computed at

2025-02-28 04:55:28

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: agm010344043).

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 agm010344043
data_agm010344043
_cell_length_a     5.45471
_cell_length_b     5.61429
_cell_length_c     7.55844
_cell_angle_alpha  103.96296
_cell_angle_beta   103.28970
_cell_angle_gamma  106.59563
_cell_volume       203.86298
_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 0.15142 0.83810 0.81653 1.00000
  Ca2 Ca 0.84634 0.16489 0.18483 1.00000
  Zr1 Zr 0.50868 0.49550 0.48318 1.00000
  Fe1 Fe 0.50430 0.49834 0.01211 1.00000
  Si1 Si 0.18313 0.81332 0.23710 1.00000
  Si2 Si 0.81340 0.18744 0.76360 1.00000
  O1 O 0.58078 0.17385 0.87303 1.00000
  O2 O 0.18669 0.60472 0.35638 1.00000
  O3 O 0.41228 0.82519 0.12322 1.00000
  O4 O 0.81691 0.39831 0.64607 1.00000
  O5 O 0.23020 0.10558 0.38199 1.00000
  O6 O 0.10287 0.25973 0.93427 1.00000
  O7 O 0.76409 0.89248 0.62274 1.00000
  O8 O 0.89525 0.74233 0.06411 1.00000
  O9 O 0.60899 0.43282 0.24817 1.00000
  F1 F 0.39467 0.56740 0.75268 1.00000
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