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Ca2FeF9

Alexandria ALEX

Alex-ID: agm101528258 · Space group: Pm (#6)

Basic Information

Formula
Ca2FeF9
Alex-ID
agm101528258
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
179.04
ų
Cell a
3.6665
Å
Cell b
7.0019
Å
Cell c
8.1592
Å
α angle
121.27
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeF9
Ca
2.00 · 16.7%
Fe
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-3.0175
eV/atom
Corrected total energy
-61.4617
eV
Raw total energy
-58.7287
eV

Electronic Structure

Indirect band gap
0.8499
eV
Direct band gap
0.9203
eV
DOS at Fermi level
-0.1082
Total magnetisation
7.0631
μB

Additional Information

Prototype ID

AB2C9_695_spg6

Decomposition

CaF4 CaFeF5

Computed at

2025-05-19 12:57:30

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: agm101528258).

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 agm101528258
data_agm101528258
_cell_length_a     3.66653
_cell_length_b     7.00195
_cell_length_c     8.15919
_cell_angle_alpha  121.26917
_cell_angle_beta   90.00921
_cell_angle_gamma  89.98924
_cell_volume       179.04189
_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 0.29154 0.28749 0.70893 1.00000
  Ca2 Ca 0.79135 0.64698 0.23339 1.00000
  Fe1 Fe 0.79265 0.00093 0.95548 1.00000
  F1 F 0.79127 0.26908 0.51670 1.00000
  F2 F 0.79142 0.54596 0.77594 1.00000
  F3 F 0.29138 0.49605 0.03223 1.00000
  F4 F 0.29243 0.91358 0.87543 1.00000
  F5 F 0.29116 0.65256 0.43749 1.00000
  F6 F 0.79193 0.87194 0.10765 1.00000
  F7 F 0.79185 0.28708 0.16655 1.00000
  F8 F 0.29115 0.91845 0.41449 1.00000
  F9 F 0.79187 0.10991 0.77572 1.00000
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