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ScCuF4

Alexandria ALEX

Alex-ID: agm002270627 · Space group: C2/m (#12)

Basic Information

Formula
ScCuF4
Alex-ID
agm002270627
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.91
ų
Cell a
5.0663
Å
Cell b
5.0662
Å
Cell c
7.0133
Å
α angle
115.00
°
β angle
115.07
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCuF4
Sc
2.00 · 16.7%
Cu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-3.1305
eV/atom
Corrected total energy
-69.9133
eV
Raw total energy
-69.9133
eV

Electronic Structure

Indirect band gap
1.1906
eV
Direct band gap
1.2561
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Cu7F12 Cu ScF3

Computed at

2018-11-03 06:02:59

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: agm002270627).

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 agm002270627
data_agm002270627
_cell_length_a     5.06633
_cell_length_b     5.06620
_cell_length_c     7.01334
_cell_angle_alpha  115.00244
_cell_angle_beta   115.07256
_cell_angle_gamma  90.41673
_cell_volume       143.91126
_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 0.24553 0.25456 0.50001 1.00000
  Sc2 Sc 0.75447 0.74544 0.49999 1.00000
  Cu1 Cu 0.00000 0.50000 1.00000 1.00000
  Cu2 Cu 0.50000 1.00000 1.00000 1.00000
  F1 F 0.93320 0.43356 0.29452 1.00000
  F2 F 0.68301 0.18276 0.70180 1.00000
  F3 F 0.06681 0.56643 0.70548 1.00000
  F4 F 0.18331 0.06176 0.70438 1.00000
  F5 F 0.31700 0.81723 0.29820 1.00000
  F6 F 0.43786 0.31698 0.29567 1.00000
  F7 F 0.81670 0.93823 0.29562 1.00000
  F8 F 0.56215 0.68301 0.70433 1.00000
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