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Pm4S3F4

Alexandria ALEX

Alex-ID: agm003377586 · Space group: Immm (#71)

Basic Information

Formula
Pm4S3F4
Alex-ID
agm003377586
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.94
ų
Cell a
3.7382
Å
Cell b
7.6988
Å
Cell c
8.0412
Å
α angle
118.60
°
β angle
103.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4S3F4
Pm
4.00 · 36.4%
S
3.00 · 27.3%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-3.2518
eV/atom
Corrected total energy
-72.8371
eV
Raw total energy
-70.8467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.3817
Total magnetisation
0.2688
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

PmSF PmS PmF3

Computed at

2022-02-09 02:29:43.212597

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: agm003377586).

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 agm003377586
data_agm003377586
_cell_length_a     3.73825
_cell_length_b     7.69884
_cell_length_c     8.04120
_cell_angle_alpha  118.60135
_cell_angle_beta   103.44098
_cell_angle_gamma  90.00000
_cell_volume       195.93621
_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
  Pm1 Pm 0.23325 0.73325 0.46650 1.00000
  Pm2 Pm 0.76675 0.26675 0.53350 1.00000
  Pm3 Pm 0.50000 0.77873 1.00000 1.00000
  Pm4 Pm 0.50000 0.22127 0.00000 1.00000
  S1 S 0.11299 0.11299 0.22597 1.00000
  S2 S 0.88701 0.88701 0.77403 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  F1 F 0.31981 0.13112 0.63962 1.00000
  F2 F 0.68019 0.49150 0.36038 1.00000
  F3 F 0.68019 0.86888 0.36038 1.00000
  F4 F 0.31981 0.50850 0.63962 1.00000
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