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CaWF4

Alexandria ALEX

Alex-ID: agm005248585 · Space group: I4/mcm (#140)

Basic Information

Formula
CaWF4
Alex-ID
agm005248585
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
179.94
ų
Cell a
6.9706
Å
Cell b
6.9706
Å
Cell c
6.9706
Å
α angle
132.63
°
β angle
132.63
°
γ angle
69.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaWF4
Ca
2.00 · 16.7%
W
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4016
eV/atom
Formation energy
-2.9147
eV/atom
Corrected total energy
-76.2509
eV
Raw total energy
-67.5489
eV

Electronic Structure

Indirect band gap
1.1373
eV
Direct band gap
1.1374
eV
DOS at Fermi level
-0.0037
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

CaWF6 W CaF2

Computed at

2023-04-21 14:06:37.514258

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: agm005248585).

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 agm005248585
data_agm005248585
_cell_length_a     6.97060
_cell_length_b     6.97060
_cell_length_c     6.97060
_cell_angle_alpha  132.62507
_cell_angle_beta   132.62507
_cell_angle_gamma  69.24357
_cell_volume       179.94289
_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 0.75000 0.75000 0.00000 1.00000
  Ca2 Ca 0.25000 0.25000 0.00000 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
  F1 F 0.46043 0.32057 0.50000 1.00000
  F2 F 0.17943 0.03957 0.50000 1.00000
  F3 F 0.53957 0.67943 0.50000 1.00000
  F4 F 0.67943 0.17943 0.13987 1.00000
  F5 F 0.82057 0.96043 0.50000 1.00000
  F6 F 0.96043 0.46043 0.13987 1.00000
  F7 F 0.32057 0.82057 0.86013 1.00000
  F8 F 0.03957 0.53957 0.86013 1.00000
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