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PmCr2F8

Alexandria ALEX

Alex-ID: agm005998461 · Space group: P-1 (#2)

Basic Information

Formula
PmCr2F8
Alex-ID
agm005998461
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.54
ų
Cell a
4.2108
Å
Cell b
7.2435
Å
Cell c
6.5646
Å
α angle
125.60
°
β angle
106.66
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCr2F8
Cr
2.00 · 18.2%
F
8.00 · 72.7%
Pm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-3.4224
eV/atom
Corrected total energy
-73.0087
eV
Raw total energy
-68.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
0.5743
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C8_1643_spg2

Decomposition

CrF2 CrF3 PmF3

Computed at

2023-10-16 04:23:00.881997

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: agm005998461).

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 agm005998461
data_agm005998461
_cell_length_a     4.21079
_cell_length_b     7.24355
_cell_length_c     6.56461
_cell_angle_alpha  125.59934
_cell_angle_beta   106.65837
_cell_angle_gamma  74.20430
_cell_volume       154.54112
_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
  Cr1 Cr 0.22542 0.34564 0.78296 1.00000
  Cr2 Cr 0.77458 0.65436 0.21702 1.00000
  F1 F 0.27168 0.60976 0.16385 1.00000
  F2 F 0.72832 0.39024 0.83612 1.00000
  F3 F 0.61553 0.87484 0.09846 1.00000
  F4 F 0.16159 0.11110 0.42235 1.00000
  F5 F 0.09268 0.60801 0.75137 1.00000
  F6 F 0.38446 0.12517 0.90152 1.00000
  F7 F 0.83842 0.88889 0.57763 1.00000
  F8 F 0.90732 0.39199 0.24863 1.00000
  Pm1 Pm 0.00000 0.00000 0.99999 1.00000
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