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Sr4CdF10

Alexandria ALEX

Alex-ID: agm005995678 · Space group: I4/m (#87)

Basic Information

Formula
Sr4CdF10
Alex-ID
agm005995678
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
241.81
ų
Cell a
5.7845
Å
Cell b
7.0829
Å
Cell c
7.0829
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CdF10
Sr
4.00 · 26.7%
Cd
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-3.8897
eV/atom
Corrected total energy
-80.2330
eV
Raw total energy
-80.2330
eV

Electronic Structure

Indirect band gap
5.1884
eV
Direct band gap
5.2187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

CdF2 SrF2

Computed at

2023-08-08 04:03:29.703795

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: agm005995678).

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 agm005995678
data_agm005995678
_cell_length_a     5.78449
_cell_length_b     7.08291
_cell_length_c     7.08291
_cell_angle_alpha  80.40153
_cell_angle_beta   65.89934
_cell_angle_gamma  65.89934
_cell_volume       241.80638
_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
  Sr1 Sr 0.39990 0.80182 0.39839 1.00000
  Sr2 Sr 0.79828 0.60161 0.80182 1.00000
  Sr3 Sr 0.20172 0.39839 0.19818 1.00000
  Sr4 Sr 0.60010 0.19818 0.60161 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.66021 0.29163 0.90438 1.00000
  F3 F 0.04816 0.09562 0.29163 1.00000
  F4 F 0.43541 0.90438 0.70837 1.00000
  F5 F 0.85622 0.70837 0.09562 1.00000
  F6 F 0.33979 0.70837 0.09562 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.14378 0.29163 0.90438 1.00000
  F9 F 0.56459 0.09562 0.29163 1.00000
  F10 F 0.95184 0.90438 0.70837 1.00000
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