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NaSm2F8

Alexandria ALEX

Alex-ID: agm005880943 · Space group: C2/m (#12)

Basic Information

Formula
NaSm2F8
Alex-ID
agm005880943
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.04
ų
Cell a
3.8862
Å
Cell b
5.7684
Å
Cell c
7.2672
Å
α angle
112.52
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm2F8
Na
1.00 · 9.1%
Sm
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-3.7712
eV/atom
Corrected total energy
-63.6137
eV
Raw total energy
-63.6137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.0051
Total magnetisation
1.0376
μB

Additional Information

Prototype ID

AB2C8_572_spg12

Decomposition

NaF3 NaSmF4 SmF3

Computed at

2023-10-16 10:43:53.199944

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: agm005880943).

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 agm005880943
data_agm005880943
_cell_length_a     3.88615
_cell_length_b     5.76841
_cell_length_c     7.26723
_cell_angle_alpha  112.52459
_cell_angle_beta   105.50812
_cell_angle_gamma  90.00000
_cell_volume       144.03961
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16942 0.67763 0.33884 1.00000
  Sm2 Sm 0.83058 0.32237 0.66116 1.00000
  F1 F 0.59860 0.44384 0.19720 1.00000
  F2 F 0.32350 0.04685 0.64699 1.00000
  F3 F 0.21495 0.32642 0.42990 1.00000
  F4 F 0.02288 0.75926 0.04576 1.00000
  F5 F 0.78505 0.67358 0.57010 1.00000
  F6 F 0.67650 0.95315 0.35301 1.00000
  F7 F 0.40140 0.55616 0.80280 1.00000
  F8 F 0.97712 0.24074 0.95424 1.00000
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