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PrSnF7

Alexandria ALEX

Alex-ID: agm024136673 · Space group: P2_1 (#4)

Basic Information

Formula
PrSnF7
Alex-ID
agm024136673
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
305.79
ų
Cell a
5.9021
Å
Cell b
6.2580
Å
Cell c
8.4806
Å
α angle
77.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSnF7
Pr
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-3.5706
eV/atom
Corrected total energy
-101.7325
eV
Raw total energy
-101.7325
eV

Electronic Structure

Indirect band gap
4.8836
eV
Direct band gap
4.8836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1396
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

PrSnF7

Computed at

2024-08-26 01:18:54.169414

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: agm024136673).

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 agm024136673
data_agm024136673
_cell_length_a     5.90212
_cell_length_b     6.25797
_cell_length_c     8.48061
_cell_angle_alpha  77.48805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.79488
_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
  Pr1 Pr 0.75349 0.65922 0.30981 1.00000
  Pr2 Pr 0.25349 0.34078 0.69019 1.00000
  Sn1 Sn 0.76252 0.81044 0.77543 1.00000
  Sn2 Sn 0.26252 0.18956 0.22457 1.00000
  F1 F 0.44710 0.55152 0.47829 1.00000
  F2 F 0.94710 0.44848 0.52171 1.00000
  F3 F 0.49376 0.95406 0.23130 1.00000
  F4 F 0.99376 0.04594 0.76870 1.00000
  F5 F 0.75517 0.76965 0.01505 1.00000
  F6 F 0.25517 0.23035 0.98495 1.00000
  F7 F 0.02278 0.95700 0.24292 1.00000
  F8 F 0.52278 0.04300 0.75708 1.00000
  F9 F 0.52153 0.40232 0.20399 1.00000
  F10 F 0.02153 0.59768 0.79601 1.00000
  F11 F 0.53390 0.57042 0.79259 1.00000
  F12 F 0.03390 0.42958 0.20741 1.00000
  F13 F 0.77162 0.86040 0.53491 1.00000
  F14 F 0.27162 0.13960 0.46509 1.00000
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