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RbPm2AuS4

Alexandria ALEX

Alex-ID: agm004779092 · Space group: Cmcm (#63)

Basic Information

Formula
RbPm2AuS4
Alex-ID
agm004779092
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
418.89
ų
Cell a
4.1423
Å
Cell b
7.3367
Å
Cell c
14.3679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm2AuS4
Rb
2.00 · 12.5%
Pm
4.00 · 25.0%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-1.8745
eV/atom
Corrected total energy
-90.5042
eV
Raw total energy
-85.1965
eV

Electronic Structure

Indirect band gap
1.2226
eV
Direct band gap
1.3229
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

RbPmS2 RbAu3S2 Pm2S3

Computed at

2023-01-31 00:14:29.836037

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: agm004779092).

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 agm004779092
data_agm004779092
_cell_length_a     4.14232
_cell_length_b     7.33670
_cell_length_c     14.36787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.39760
_cell_volume       418.89315
_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
  Rb1 Rb 0.11654 0.23309 0.75000 1.00000
  Rb2 Rb 0.88346 0.76691 0.25000 1.00000
  Pm1 Pm 0.36800 0.73600 0.56556 1.00000
  Pm2 Pm 0.63200 0.26400 0.06556 1.00000
  Pm3 Pm 0.63200 0.26400 0.43444 1.00000
  Pm4 Pm 0.36800 0.73600 0.93444 1.00000
  Au1 Au 0.84183 0.68366 0.75000 1.00000
  Au2 Au 0.15817 0.31634 0.25000 1.00000
  S1 S 0.26114 0.52227 0.10387 1.00000
  S2 S 0.73886 0.47773 0.60387 1.00000
  S3 S 0.73886 0.47773 0.89613 1.00000
  S4 S 0.26114 0.52227 0.39613 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.44171 0.88342 0.75000 1.00000
  S8 S 0.55829 0.11658 0.25000 1.00000
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