Ca(ClF4)3

Alexandria ALEX

Alex-ID: agm045149116 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca(ClF4)3

Alex-ID

agm045149116

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

619.29

Å³

Cell a

9.8106

Cell b

9.1539

Cell c

9.2298

α angle

87.59

β angle

113.38

γ angle

123.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(ClF4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0407

eV/atom

Formation energy

-1.6690

eV/atom

Corrected total energy

-99.0289

Raw total energy

-99.0289

Electronic Structure

Indirect band gap

0.0191

Direct band gap

0.0213

DOS at Fermi level

18.8343

Total magnetisation

2.2550

μB

Additional Information

Prototype ID

AB3C12_472_spg1

Decomposition

ClF5 ClF3 CaF2

Computed at

2025-03-06 02:20:15.640692

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: agm045149116).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm045149116
data_agm045149116
_cell_length_a     9.81060
_cell_length_b     9.15395
_cell_length_c     9.22976
_cell_angle_alpha  87.59010
_cell_angle_beta   113.37634
_cell_angle_gamma  123.26683
_cell_volume       619.29130
_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 0.19263 0.92036 0.10083 1.00000
  Ca2 Ca 0.13383 0.38758 0.57078 1.00000
  Cl1 Cl 0.90634 0.87628 0.61992 1.00000
  Cl2 Cl 0.72767 0.20455 0.23914 1.00000
  Cl3 Cl 0.05332 0.51824 0.91177 1.00000
  Cl4 Cl 0.27925 0.30887 0.26419 1.00000
  Cl5 Cl 0.67257 0.72762 0.90353 1.00000
  Cl6 Cl 0.33685 0.87483 0.54266 1.00000
  F1 F 0.23380 0.21405 0.07000 1.00000
  F2 F 0.50728 0.15192 0.20800 1.00000
  F3 F 0.95880 0.59057 0.99879 1.00000
  F4 F 0.08045 0.90497 0.82674 1.00000
  F5 F 0.82513 0.26490 0.46962 1.00000
  F6 F 0.32380 0.50565 0.20736 1.00000
  F7 F 0.07543 0.11996 0.62088 1.00000
  F8 F 0.65443 0.15333 0.03535 1.00000
  F9 F 0.85458 0.30848 0.83506 1.00000
  F10 F 0.26959 0.75495 0.00292 1.00000
  F11 F 0.15459 0.44992 0.82445 1.00000
  F12 F 0.95122 0.26366 0.27738 1.00000
  F13 F 0.58705 0.54461 0.99077 1.00000
  F14 F 0.75932 0.65754 0.62137 1.00000
  F15 F 0.22885 0.08933 0.31845 1.00000
  F16 F 0.32085 0.39551 0.46606 1.00000
  F17 F 0.44517 0.62669 0.73457 1.00000
  F18 F 0.74977 0.85139 0.43355 1.00000
  F19 F 0.37368 0.92401 0.73610 1.00000
  F20 F 0.75902 0.91829 0.81714 1.00000
  F21 F 0.13444 0.63352 0.51439 1.00000
  F22 F 0.89773 0.83380 0.07296 1.00000
  F23 F 0.28672 0.81438 0.32425 1.00000
  F24 F 0.51569 0.08534 0.56555 1.00000

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