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SmP2F9

Alexandria ALEX

Alex-ID: agm102015137 · Space group: P1 (#1)

Basic Information

Formula
SmP2F9
Alex-ID
agm102015137
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.90
ų
Cell a
3.8508
Å
Cell b
7.9692
Å
Cell c
7.4550
Å
α angle
115.81
°
β angle
88.83
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmP2F9
Sm
1.00 · 8.3%
P
2.00 · 16.7%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-3.1460
eV/atom
Corrected total energy
-66.0798
eV
Raw total energy
-66.0798
eV

Electronic Structure

Indirect band gap
5.0491
eV
Direct band gap
5.5226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_578_spg1

Decomposition

PF3 SmF3

Computed at

2025-05-19 15:18:37

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: agm102015137).

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 agm102015137
data_agm102015137
_cell_length_a     3.85080
_cell_length_b     7.96920
_cell_length_c     7.45496
_cell_angle_alpha  115.81277
_cell_angle_beta   88.82660
_cell_angle_gamma  90.99893
_cell_volume       205.89696
_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 0.15493 0.91093 0.84584 1.00000
  P1 P 0.46545 0.29706 0.65071 1.00000
  P2 P 0.88363 0.63579 0.23985 1.00000
  F1 F 0.58374 0.16919 0.42818 1.00000
  F2 F 0.18157 0.41544 0.60322 1.00000
  F3 F 0.17133 0.51114 0.07978 1.00000
  F4 F 0.65303 0.73583 0.72702 1.00000
  F5 F 0.14869 0.74526 0.42784 1.00000
  F6 F 0.13616 0.86718 0.10216 1.00000
  F7 F 0.77320 0.47639 0.30637 1.00000
  F8 F 0.18845 0.14338 0.66655 1.00000
  F9 F 0.65982 0.09241 0.92247 1.00000
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