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AcSc2F9

Alexandria ALEX

Alex-ID: agm101119976 · Space group: Immm (#71)

Basic Information

Formula
AcSc2F9
Alex-ID
agm101119976
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.49
ų
Cell a
7.1099
Å
Cell b
7.1099
Å
Cell c
4.1482
Å
α angle
73.64
°
β angle
106.36
°
γ angle
113.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc2F9
Ac
1.00 · 8.3%
Sc
2.00 · 16.7%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-4.3178
eV/atom
Corrected total energy
-81.3705
eV
Raw total energy
-81.3705
eV

Electronic Structure

Indirect band gap
5.6346
eV
Direct band gap
5.6346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_675_spg71

Decomposition

ScF3 AcF3

Computed at

2025-05-19 15:16:52

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: agm101119976).

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 agm101119976
data_agm101119976
_cell_length_a     7.10987
_cell_length_b     7.10987
_cell_length_c     4.14825
_cell_angle_alpha  73.64482
_cell_angle_beta   106.35518
_cell_angle_gamma  113.96244
_cell_volume       180.49282
_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
  Ac1 Ac 0.04087 0.04087 0.00000 1.00000
  Sc1 Sc 0.71898 0.36357 0.17781 1.00000
  Sc2 Sc 0.36357 0.71898 0.82219 1.00000
  F1 F 0.72062 0.36249 0.67873 1.00000
  F2 F 0.14292 0.42976 0.85632 1.00000
  F3 F 0.54226 0.54226 0.00000 1.00000
  F4 F 0.94090 0.65207 0.14414 1.00000
  F5 F 0.36249 0.72062 0.32127 1.00000
  F6 F 0.65207 0.94090 0.85586 1.00000
  F7 F 0.90892 0.17310 0.36911 1.00000
  F8 F 0.42976 0.14292 0.14368 1.00000
  F9 F 0.17310 0.90892 0.63089 1.00000
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