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Sc2MnF8

Alexandria ALEX

Alex-ID: agm005997473 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc2MnF8
Alex-ID
agm005997473
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
159.90
ų
Cell a
4.1598
Å
Cell b
6.6509
Å
Cell c
6.6751
Å
α angle
120.02
°
β angle
90.01
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnF8
Sc
2.00 · 18.2%
Mn
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-3.8246
eV/atom
Corrected total energy
-75.2674
eV
Raw total energy
-73.5866
eV

Electronic Structure

Indirect band gap
4.5983
eV
Direct band gap
4.6080
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

MnF2 ScF3

Computed at

2023-10-17 01:21:26.318426

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: agm005997473).

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 agm005997473
data_agm005997473
_cell_length_a     4.15978
_cell_length_b     6.65089
_cell_length_c     6.67513
_cell_angle_alpha  120.01879
_cell_angle_beta   90.01118
_cell_angle_gamma  90.02774
_cell_volume       159.90362
_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 0.25104 0.33424 0.66748 1.00000
  Sc2 Sc 0.74896 0.66576 0.33251 1.00000
  Mn1 Mn 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25161 0.66508 0.33190 1.00000
  F2 F 0.74839 0.33492 0.66806 1.00000
  F3 F 0.75686 0.83372 0.16403 1.00000
  F4 F 0.24305 0.16497 0.33205 1.00000
  F5 F 0.24340 0.67203 0.83498 1.00000
  F6 F 0.24314 0.16629 0.83596 1.00000
  F7 F 0.75696 0.83502 0.66793 1.00000
  F8 F 0.75660 0.32797 0.16502 1.00000
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