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HEAS Data Platform · Materials Science Database

CaAgWF6

Alexandria ALEX

Alex-ID: agm005102329 · Space group: P4_2nm (#102)

Basic Information

Formula
CaAgWF6
Alex-ID
agm005102329
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
298.92
ų
Cell a
5.2733
Å
Cell b
5.2733
Å
Cell c
10.7495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgWF6
Ca
2.00 · 11.1%
Ag
2.00 · 11.1%
W
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-2.8234
eV/atom
Corrected total energy
-103.4802
eV
Raw total energy
-94.7782
eV

Electronic Structure

Indirect band gap
2.2733
eV
Direct band gap
2.3143
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9957
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CaWF6 Ag

Computed at

2022-08-06 16:04:48.326209

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: agm005102329).

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 agm005102329
data_agm005102329
_cell_length_a     5.27334
_cell_length_b     5.27334
_cell_length_c     10.74955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99997
_cell_volume       298.92433
_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 0.50000 0.50000 0.16909 1.00000
  Ca2 Ca 0.00000 0.00000 0.66909 1.00000
  Ag1 Ag 0.50000 0.50000 0.49831 1.00000
  Ag2 Ag 0.00000 0.00000 0.99831 1.00000
  W1 W 0.50000 0.50000 0.83336 1.00000
  W2 W 0.00000 0.00000 0.33336 1.00000
  F1 F 0.17586 0.82414 0.49009 1.00000
  F2 F 0.82414 0.17586 0.49009 1.00000
  F3 F 0.32414 0.32414 0.99009 1.00000
  F4 F 0.67586 0.67586 0.99009 1.00000
  F5 F 0.19522 0.80478 0.18910 1.00000
  F6 F 0.80478 0.19522 0.18910 1.00000
  F7 F 0.30478 0.30478 0.68910 1.00000
  F8 F 0.69522 0.69522 0.68910 1.00000
  F9 F 0.78430 0.21570 0.82043 1.00000
  F10 F 0.21570 0.78430 0.82043 1.00000
  F11 F 0.71570 0.71570 0.32042 1.00000
  F12 F 0.28430 0.28430 0.32042 1.00000
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