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Pm3AuS6

Alexandria ALEX

Alex-ID: agm003575751 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm3AuS6
Alex-ID
agm003575751
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
504.47
ų
Cell a
6.7255
Å
Cell b
8.8192
Å
Cell c
8.8192
Å
α angle
105.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3AuS6
Pm
6.00 · 30.0%
Au
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-1.8105
eV/atom
Corrected total energy
-120.7969
eV
Raw total energy
-112.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
10.6591
Total magnetisation
0.7664
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

Au2S Pm2S3 PmS2

Computed at

2022-04-02 07:23:35.055752

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: agm003575751).

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 agm003575751
data_agm003575751
_cell_length_a     6.72547
_cell_length_b     8.81916
_cell_length_c     8.81916
_cell_angle_alpha  105.33257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.47263
_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 0.48786 0.91448 0.72302 1.00000
  Pm2 Pm 0.98786 0.72302 0.91448 1.00000
  Pm3 Pm 0.38972 0.40709 0.59291 1.00000
  Pm4 Pm 0.88972 0.59291 0.40709 1.00000
  Pm5 Pm 0.98786 0.08552 0.27698 1.00000
  Pm6 Pm 0.48786 0.27698 0.08552 1.00000
  Au1 Au 0.96892 0.24513 0.75487 1.00000
  Au2 Au 0.46892 0.75487 0.24513 1.00000
  S1 S 0.18654 0.69484 0.63437 1.00000
  S2 S 0.68654 0.63437 0.69484 1.00000
  S3 S 0.20576 0.42870 0.89927 1.00000
  S4 S 0.70576 0.89927 0.42870 1.00000
  S5 S 0.24038 0.00519 0.99481 1.00000
  S6 S 0.62603 0.23488 0.76512 1.00000
  S7 S 0.12603 0.76512 0.23488 1.00000
  S8 S 0.74038 0.99481 0.00519 1.00000
  S9 S 0.20576 0.10073 0.57130 1.00000
  S10 S 0.70576 0.57130 0.10073 1.00000
  S11 S 0.18654 0.36563 0.30516 1.00000
  S12 S 0.68654 0.30516 0.36563 1.00000
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