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ScH7F2

Alexandria ALEX

Alex-ID: agm006196397 · Space group: P1 (#1)

Basic Information

Formula
ScH7F2
Alex-ID
agm006196397
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.13
ų
Cell a
12.1283
Å
Cell b
10.4060
Å
Cell c
8.4147
Å
α angle
163.53
°
β angle
23.07
°
γ angle
147.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH7F2
Sc
1.00 · 10.0%
H
7.00 · 70.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-1.0552
eV/atom
Corrected total energy
-42.4032
eV
Raw total energy
-42.4032
eV

Electronic Structure

Indirect band gap
2.6112
eV
Direct band gap
2.7882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_972_spg2

Decomposition

ScH3 H2 ScF3

Computed at

2023-11-13 19:02:24

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: agm006196397).

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 agm006196397
data_agm006196397
_cell_length_a     12.12828
_cell_length_b     10.40603
_cell_length_c     8.41466
_cell_angle_alpha  163.52697
_cell_angle_beta   23.06799
_cell_angle_gamma  147.66592
_cell_volume       111.13457
_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 0.01250 0.33013 0.91415 1.00000
  H1 H 0.82997 0.77800 0.49577 1.00000
  H2 H 0.14705 0.87324 0.36347 1.00000
  H3 H 0.32853 0.52804 0.87162 1.00000
  H4 H 0.02688 0.33844 0.36366 1.00000
  H5 H 0.52472 0.83404 0.40961 1.00000
  H6 H 0.33147 0.29201 0.63202 1.00000
  H7 H 0.98185 0.41561 0.59888 1.00000
  F1 F 0.36814 0.93253 0.84112 1.00000
  F2 F 0.68127 0.73535 0.97788 1.00000
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