Navigation

HEAS Data Platform · Materials Science Database

CrPbF

Alexandria ALEX

Alex-ID: agm002062002 · Space group: C2/m (#12)

Basic Information

Formula
CrPbF
Alex-ID
agm002062002
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.10
ų
Cell a
7.8197
Å
Cell b
3.3772
Å
Cell c
10.5591
Å
α angle
90.00
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPbF
Pb
4.00 · 33.3%
Cr
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3924
eV/atom
Formation energy
-1.0272
eV/atom
Corrected total energy
-71.3354
eV
Raw total energy
-63.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5451
Total magnetisation
16.7768
μB

Additional Information

Prototype ID

ABC_4891_spg12

Decomposition

Cr Pb CrF2

Computed at

2021-11-13 11:12:41

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: agm002062002).

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 agm002062002
data_agm002062002
_cell_length_a     7.81969
_cell_length_b     3.37717
_cell_length_c     10.55909
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54305
_cell_angle_gamma  90.00000
_cell_volume       271.09523
_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
  Pb1 Pb 0.88870 0.55832 0.11902 1.00000
  Pb2 Pb 0.11130 0.55832 0.88098 1.00000
  Pb3 Pb 0.88870 0.05832 0.61902 1.00000
  Pb4 Pb 0.11130 0.05832 0.38098 1.00000
  Cr1 Cr 0.70269 0.05895 0.29368 1.00000
  Cr2 Cr 0.29731 0.05895 0.70632 1.00000
  Cr3 Cr 0.70269 0.55895 0.79368 1.00000
  Cr4 Cr 0.29731 0.55895 0.20632 1.00000
  F1 F 0.57796 0.55894 0.34851 1.00000
  F2 F 0.42204 0.55894 0.65149 1.00000
  F3 F 0.57796 0.05894 0.84851 1.00000
  F4 F 0.42204 0.05894 0.15149 1.00000
Get direct link