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SmHF4

Alexandria ALEX

Alex-ID: agm075483755 · Space group: Cm (#8)

Basic Information

Formula
SmHF4
Alex-ID
agm075483755
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
82.46
ų
Cell a
4.3906
Å
Cell b
4.3906
Å
Cell c
4.5139
Å
α angle
82.68
°
β angle
97.32
°
γ angle
75.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHF4
Sm
1.00 · 16.7%
H
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-3.5486
eV/atom
Corrected total energy
-34.9370
eV
Raw total energy
-34.9370
eV

Electronic Structure

Indirect band gap
6.5941
eV
Direct band gap
6.7597
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_665_spg8

Decomposition

HF SmF3

Computed at

2025-04-15 00:46:53

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: agm075483755).

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 agm075483755
data_agm075483755
_cell_length_a     4.39064
_cell_length_b     4.39064
_cell_length_c     4.51387
_cell_angle_alpha  82.68111
_cell_angle_beta   97.31889
_cell_angle_gamma  75.63697
_cell_volume       82.45767
_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
  Sm1 Sm 0.88393 0.11607 0.90185 1.00000
  H1 H 0.47177 0.52823 0.31109 1.00000
  F1 F 0.27946 0.72054 0.27883 1.00000
  F2 F 0.34572 0.21792 0.82322 1.00000
  F3 F 0.78208 0.65428 0.82322 1.00000
  F4 F 0.73913 0.26087 0.36296 1.00000
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