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Mn(PSe3)2

Alexandria ALEX

Alex-ID: agm003500151 · Space group: C2/c (#15)

Basic Information

Formula
Mn(PSe3)2
Alex-ID
agm003500151
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
484.33
ų
Cell a
6.0755
Å
Cell b
9.3421
Å
Cell c
9.3421
Å
α angle
66.06
°
β angle
88.29
°
γ angle
88.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(PSe3)2
Mn
2.00 · 11.1%
P
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.0820
eV/atom
Corrected total energy
-83.3419
eV
Raw total energy
-83.3419
eV

Electronic Structure

Indirect band gap
0.4125
eV
Direct band gap
0.5470
eV
DOS at Fermi level
-0.4412
Total magnetisation
6.0530
μB

Additional Information

Prototype ID

AB2C6_756_spg15

Decomposition

MnSe2 PSe Se

Computed at

2022-03-10 14:59:39.724453

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: agm003500151).

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 agm003500151
data_agm003500151
_cell_length_a     6.07550
_cell_length_b     9.34215
_cell_length_c     9.34215
_cell_angle_alpha  66.06156
_cell_angle_beta   88.28602
_cell_angle_gamma  88.28602
_cell_volume       484.32519
_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
  Mn1 Mn 0.25000 0.10573 0.89427 1.00000
  Mn2 Mn 0.75000 0.89427 0.10573 1.00000
  P1 P 0.21354 0.58937 0.77952 1.00000
  P2 P 0.28646 0.22048 0.41063 1.00000
  P3 P 0.78646 0.41063 0.22048 1.00000
  P4 P 0.71354 0.77952 0.58937 1.00000
  Se1 Se 0.40483 0.66976 0.54186 1.00000
  Se2 Se 0.09517 0.45814 0.33024 1.00000
  Se3 Se 0.59517 0.33024 0.45814 1.00000
  Se4 Se 0.90483 0.54186 0.66976 1.00000
  Se5 Se 0.81983 0.94544 0.34186 1.00000
  Se6 Se 0.68017 0.65814 0.05456 1.00000
  Se7 Se 0.18017 0.05456 0.65814 1.00000
  Se8 Se 0.31983 0.34186 0.94544 1.00000
  Se9 Se 0.13655 0.82391 0.05267 1.00000
  Se10 Se 0.36345 0.94733 0.17609 1.00000
  Se11 Se 0.86345 0.17609 0.94733 1.00000
  Se12 Se 0.63655 0.05267 0.82391 1.00000
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