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Pa3MnSe6

Alexandria ALEX

Alex-ID: agm005994540 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pa3MnSe6
Alex-ID
agm005994540
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
512.61
ų
Cell a
6.7255
Å
Cell b
8.8072
Å
Cell c
8.8072
Å
α angle
100.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3MnSe6
Pa
6.00 · 30.0%
Mn
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-1.1345
eV/atom
Corrected total energy
-139.9086
eV
Raw total energy
-139.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
31.3942
Total magnetisation
0.6919
μB

Additional Information

Prototype ID

AB3C6_298_spg36

Decomposition

PaSe2 Mn

Computed at

2023-09-17 22:49:42

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: agm005994540).

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 agm005994540
data_agm005994540
_cell_length_a     6.72546
_cell_length_b     8.80723
_cell_length_c     8.80723
_cell_angle_alpha  100.69755
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.60924
_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 0.47107 0.93254 0.73038 1.00000
  Pa2 Pa 0.97107 0.73038 0.93254 1.00000
  Pa3 Pa 0.37421 0.39257 0.60743 1.00000
  Pa4 Pa 0.87421 0.60743 0.39257 1.00000
  Pa5 Pa 0.97107 0.06746 0.26962 1.00000
  Pa6 Pa 0.47107 0.26962 0.06746 1.00000
  Mn1 Mn 0.05457 0.20570 0.79430 1.00000
  Mn2 Mn 0.55457 0.79430 0.20570 1.00000
  Se1 Se 0.17242 0.69749 0.63033 1.00000
  Se2 Se 0.67242 0.63033 0.69749 1.00000
  Se3 Se 0.21161 0.45342 0.91397 1.00000
  Se4 Se 0.71161 0.91397 0.45342 1.00000
  Se5 Se 0.17081 0.03232 0.96768 1.00000
  Se6 Se 0.67556 0.22865 0.77135 1.00000
  Se7 Se 0.17556 0.77135 0.22865 1.00000
  Se8 Se 0.67081 0.96768 0.03232 1.00000
  Se9 Se 0.21161 0.08603 0.54658 1.00000
  Se10 Se 0.71161 0.54658 0.08603 1.00000
  Se11 Se 0.17242 0.36967 0.30251 1.00000
  Se12 Se 0.67242 0.30251 0.36967 1.00000
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