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CsPmF4

Alexandria ALEX

Alex-ID: agm075708993 · Space group: P2_1/m (#11)

Basic Information

Formula
CsPmF4
Alex-ID
agm075708993
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
250.74
ų
Cell a
4.5034
Å
Cell b
7.2014
Å
Cell c
7.7628
Å
α angle
90.00
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPmF4
Cs
2.00 · 16.7%
Pm
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-3.9785
eV/atom
Corrected total energy
-70.3200
eV
Raw total energy
-70.3200
eV

Electronic Structure

Indirect band gap
6.4239
eV
Direct band gap
6.4352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2427
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Cs2PmF5 CsPm3F10

Computed at

2025-01-09 08:55:29

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: agm075708993).

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 agm075708993
data_agm075708993
_cell_length_a     4.50342
_cell_length_b     7.20142
_cell_length_c     7.76281
_cell_angle_alpha  90.00000
_cell_angle_beta   95.14999
_cell_angle_gamma  90.00000
_cell_volume       250.73947
_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 0.35737 0.25000 0.11890 1.00000
  Cs2 Cs 0.64263 0.75000 0.88110 1.00000
  Pm1 Pm 0.05898 0.75000 0.41982 1.00000
  Pm2 Pm 0.94102 0.25000 0.58018 1.00000
  F1 F 0.09374 0.54752 0.66456 1.00000
  F2 F 0.09374 0.95248 0.66456 1.00000
  F3 F 0.90626 0.45248 0.33544 1.00000
  F4 F 0.90626 0.04752 0.33544 1.00000
  F5 F 0.43641 0.25000 0.51619 1.00000
  F6 F 0.56359 0.75000 0.48381 1.00000
  F7 F 0.18085 0.75000 0.14480 1.00000
  F8 F 0.81915 0.25000 0.85520 1.00000
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