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ScTlCd2F8

Alexandria ALEX

Alex-ID: agm004909591 · Space group: P2/m (#10)

Basic Information

Formula
ScTlCd2F8
Alex-ID
agm004909591
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.83
ų
Cell a
5.2227
Å
Cell b
5.2173
Å
Cell c
7.4084
Å
α angle
89.92
°
β angle
89.94
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlCd2F8
Sc
1.00 · 8.3%
Tl
1.00 · 8.3%
Cd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-2.9752
eV/atom
Corrected total energy
-57.6116
eV
Raw total energy
-57.6116
eV

Electronic Structure

Indirect band gap
2.8810
eV
Direct band gap
3.1072
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

ScTlF4 CdF2

Computed at

2022-12-23 03:06:10.388880

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: agm004909591).

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 agm004909591
data_agm004909591
_cell_length_a     5.22273
_cell_length_b     5.21730
_cell_length_c     7.40840
_cell_angle_alpha  89.92428
_cell_angle_beta   89.94399
_cell_angle_gamma  88.93732
_cell_volume       201.83302
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.49999 0.49994 0.75324 1.00000
  Cd2 Cd 0.50001 0.50006 0.24676 1.00000
  F1 F 0.18383 0.78590 0.19007 1.00000
  F2 F 0.70479 0.72847 0.99992 1.00000
  F3 F 0.81548 0.21333 0.18999 1.00000
  F4 F 0.81617 0.21410 0.80993 1.00000
  F5 F 0.29521 0.27153 0.00008 1.00000
  F6 F 0.18452 0.78667 0.81001 1.00000
  F7 F 0.61393 0.71243 0.49972 1.00000
  F8 F 0.38607 0.28757 0.50028 1.00000
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