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PaBr2F

Alexandria ALEX

Alex-ID: agm005676790 · Space group: R3m (#160)

Basic Information

Formula
PaBr2F
Alex-ID
agm005676790
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
114.89
ų
Cell a
4.1438
Å
Cell b
4.1438
Å
Cell c
8.0660
Å
α angle
75.62
°
β angle
75.62
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBr2F
Pa
1.00 · 25.0%
Br
2.00 · 50.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-2.1506
eV/atom
Corrected total energy
-22.8672
eV
Raw total energy
-22.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.4037
Total magnetisation
2.0008
μB

Additional Information

Prototype ID

ABC2_278_spg160

Decomposition

PaBr4 Pa PaF4

Computed at

2023-07-12 01:11:40.747822

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: agm005676790).

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 agm005676790
data_agm005676790
_cell_length_a     4.14375
_cell_length_b     4.14375
_cell_length_c     8.06601
_cell_angle_alpha  75.61826
_cell_angle_beta   75.61826
_cell_angle_gamma  59.98456
_cell_volume       114.88741
_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
  Pa1 Pa 0.45836 0.45836 0.62501 1.00000
  Br1 Br 0.04096 0.04096 0.88576 1.00000
  Br2 Br 0.20896 0.20896 0.36427 1.00000
  F1 F 0.79172 0.79172 0.62495 1.00000
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