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CsPr2F7

Alexandria ALEX

Alex-ID: agm044706465 · Space group: R-3m (#166)

Basic Information

Formula
CsPr2F7
Alex-ID
agm044706465
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.43
ų
Cell a
12.8199
Å
Cell b
12.8199
Å
Cell c
12.8199
Å
α angle
18.96
°
β angle
18.96
°
γ angle
18.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr2F7
Cs
1.00 · 10.0%
Pr
2.00 · 20.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-4.1236
eV/atom
Corrected total energy
-61.6045
eV
Raw total energy
-61.6045
eV

Electronic Structure

Indirect band gap
6.7942
eV
Direct band gap
6.9752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C7_189_spg1

Decomposition

Cs2PrF5 CsPr3F10

Computed at

2025-03-18 13:20:42

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: agm044706465).

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 agm044706465
data_agm044706465
_cell_length_a     12.81993
_cell_length_b     12.81993
_cell_length_c     12.81993
_cell_angle_alpha  18.96266
_cell_angle_beta   18.96266
_cell_angle_gamma  18.96266
_cell_volume       194.43334
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.93848 0.93848 0.93848 1.00000
  Pr2 Pr 0.06152 0.06152 0.06152 1.00000
  F1 F 0.28260 0.28260 0.28260 1.00000
  F2 F 0.40710 0.40710 0.40710 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.71740 0.71740 0.71740 1.00000
  F5 F 0.87800 0.87800 0.87800 1.00000
  F6 F 0.12200 0.12200 0.12200 1.00000
  F7 F 0.59290 0.59290 0.59290 1.00000
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