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PmU4S5

Alexandria ALEX

Alex-ID: agm006132017 · Space group: Immm (#71)

Basic Information

Formula
PmU4S5
Alex-ID
agm006132017
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.30
ų
Cell a
3.8745
Å
Cell b
5.5125
Å
Cell c
10.3626
Å
α angle
105.43
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmU4S5
Pm
1.00 · 10.0%
U
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.8178
eV/atom
Corrected total energy
-88.7184
eV
Raw total energy
-85.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
20.8811
Total magnetisation
9.3065
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

US PmS

Computed at

2023-10-18 06:15:46

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: agm006132017).

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 agm006132017
data_agm006132017
_cell_length_a     3.87449
_cell_length_b     5.51247
_cell_length_c     10.36261
_cell_angle_alpha  105.42511
_cell_angle_beta   100.77460
_cell_angle_gamma  90.00000
_cell_volume       209.30215
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39966 0.39966 0.79932 1.00000
  U2 U 0.79700 0.79700 0.59399 1.00000
  U3 U 0.20300 0.20300 0.40601 1.00000
  U4 U 0.60034 0.60034 0.20068 1.00000
  S1 S 0.60423 0.10423 0.20846 1.00000
  S2 S 0.80166 0.30166 0.60331 1.00000
  S3 S 0.19834 0.69834 0.39669 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.39577 0.89577 0.79154 1.00000
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