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Pr2CuF8

Alexandria ALEX

Alex-ID: agm005955893 · Space group: C2/m (#12)

Basic Information

Formula
Pr2CuF8
Alex-ID
agm005955893
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.16
ų
Cell a
4.0225
Å
Cell b
5.3131
Å
Cell c
7.5397
Å
α angle
113.69
°
β angle
105.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuF8
Pr
2.00 · 18.2%
Cu
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-3.6131
eV/atom
Corrected total energy
-64.8366
eV
Raw total energy
-64.8366
eV

Electronic Structure

Indirect band gap
0.3477
eV
Direct band gap
0.3477
eV
DOS at Fermi level
0.2505
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

CuF2 PrF3

Computed at

2023-10-15 15:21:58.781628

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: agm005955893).

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 agm005955893
data_agm005955893
_cell_length_a     4.02251
_cell_length_b     5.31308
_cell_length_c     7.53973
_cell_angle_alpha  113.68695
_cell_angle_beta   105.47058
_cell_angle_gamma  90.00091
_cell_volume       141.16394
_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 0.16421 0.66344 0.32842 1.00000
  Pr2 Pr 0.83579 0.33656 0.67158 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  F1 F 0.59208 0.37117 0.18416 1.00000
  F2 F 0.33252 0.05952 0.66505 1.00000
  F3 F 0.22022 0.30864 0.44044 1.00000
  F4 F 0.02285 0.78118 0.04568 1.00000
  F5 F 0.77978 0.69136 0.55956 1.00000
  F6 F 0.66748 0.94048 0.33495 1.00000
  F7 F 0.40792 0.62883 0.81584 1.00000
  F8 F 0.97715 0.21882 0.95432 1.00000
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