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Pa6MnSe3S2

Alexandria ALEX

Alex-ID: agm004635682 · Space group: C2/m (#12)

Basic Information

Formula
Pa6MnSe3S2
Alex-ID
agm004635682
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.84
ų
Cell a
6.8430
Å
Cell b
6.8430
Å
Cell c
7.0585
Å
α angle
99.52
°
β angle
99.52
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6MnSe3S2
Pa
6.00 · 50.0%
Mn
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.2459
eV/atom
Corrected total energy
-99.8391
eV
Raw total energy
-98.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1407
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pa3Se2S Pa2SeS PaMn

Computed at

2022-06-29 22:05:41.458073

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: agm004635682).

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 agm004635682
data_agm004635682
_cell_length_a     6.84296
_cell_length_b     6.84296
_cell_length_c     7.05845
_cell_angle_alpha  99.52276
_cell_angle_beta   99.52276
_cell_angle_gamma  119.77502
_cell_volume       270.83856
_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
  Pa1 Pa 0.92649 0.60835 0.78050 1.00000
  Pa2 Pa 0.75276 0.75276 0.22669 1.00000
  Pa3 Pa 0.07351 0.39165 0.21950 1.00000
  Pa4 Pa 0.60835 0.92649 0.78050 1.00000
  Pa5 Pa 0.24724 0.24724 0.77331 1.00000
  Pa6 Pa 0.39165 0.07351 0.21950 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17309 0.82691 0.50000 1.00000
  Se2 Se 0.82691 0.17309 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33412 0.66588 0.00000 1.00000
  S2 S 0.66588 0.33412 0.00000 1.00000
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