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CsPm2Br2F5

Alexandria ALEX

Alex-ID: agm005131284 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CsPm2Br2F5
Alex-ID
agm005131284
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
404.98
ų
Cell a
3.6277
Å
Cell b
10.5658
Å
Cell c
10.5658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPm2Br2F5
Cs
2.00 · 10.0%
Pm
4.00 · 20.0%
Br
4.00 · 20.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
-3.3783
eV/atom
Corrected total energy
-109.1786
eV
Raw total energy
-109.1786
eV

Electronic Structure

Indirect band gap
2.5107
eV
Direct band gap
2.5107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Cs3PmBr6 PmF3

Computed at

2022-07-14 19:16:26.907003

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: agm005131284).

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 agm005131284
data_agm005131284
_cell_length_a     3.62770
_cell_length_b     10.56579
_cell_length_c     10.56579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.98159
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.12519 0.62519 1.00000
  Pm2 Pm 0.00000 0.87481 0.37481 1.00000
  Pm3 Pm 0.00000 0.62519 0.87481 1.00000
  Pm4 Pm 0.00000 0.37481 0.12519 1.00000
  Br1 Br 0.00000 0.66797 0.16797 1.00000
  Br2 Br 0.00000 0.33203 0.83203 1.00000
  Br3 Br 0.00000 0.16797 0.33203 1.00000
  Br4 Br 0.00000 0.83203 0.66797 1.00000
  F1 F 0.50000 0.24270 0.07877 1.00000
  F2 F 0.50000 0.75730 0.92123 1.00000
  F3 F 0.50000 0.07877 0.75730 1.00000
  F4 F 0.50000 0.74270 0.42123 1.00000
  F5 F 0.50000 0.92123 0.24270 1.00000
  F6 F 0.50000 0.25730 0.57877 1.00000
  F7 F 0.50000 0.57877 0.74270 1.00000
  F8 F 0.50000 0.42123 0.25730 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.50000 0.00000 0.50000 1.00000
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