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SmCu4F8

Alexandria ALEX

Alex-ID: agm098121002 · Space group: P1 (#1)

Basic Information

Formula
SmCu4F8
Alex-ID
agm098121002
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.23
ų
Cell a
5.8249
Å
Cell b
6.9374
Å
Cell c
6.8327
Å
α angle
127.78
°
β angle
94.93
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu4F8
Sm
1.00 · 7.7%
Cu
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-2.2693
eV/atom
Corrected total energy
-62.2279
eV
Raw total energy
-62.2279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
6.9028
Total magnetisation
1.0392
μB

Additional Information

Prototype ID

AB4C8_1802_spg8

Decomposition

Cu7F12 Cu SmF3

Computed at

2025-06-15 09:16:43

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: agm098121002).

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 agm098121002
data_agm098121002
_cell_length_a     5.82487
_cell_length_b     6.93742
_cell_length_c     6.83274
_cell_angle_alpha  127.77902
_cell_angle_beta   94.93314
_cell_angle_gamma  88.85916
_cell_volume       217.23307
_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 0.50715 0.05126 0.97706 1.00000
  Cu1 Cu 0.04799 0.85264 0.06586 1.00000
  Cu2 Cu 0.02154 0.48943 0.49405 1.00000
  Cu3 Cu 0.97972 0.46748 0.00670 1.00000
  Cu4 Cu 0.92993 0.99281 0.48251 1.00000
  F1 F 0.77123 0.24664 0.30857 1.00000
  F2 F 0.76562 0.75217 0.86967 1.00000
  F3 F 0.85429 0.66031 0.33238 1.00000
  F4 F 0.71794 0.16205 0.79974 1.00000
  F5 F 0.35226 0.94418 0.19922 1.00000
  F6 F 0.07628 0.31735 0.67320 1.00000
  F7 F 0.22151 0.31122 0.11746 1.00000
  F8 F 0.25455 0.75247 0.67358 1.00000
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