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PaMnSeO2

Alexandria ALEX

Alex-ID: agm005010010 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PaMnSeO2
Alex-ID
agm005010010
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
188.29
ų
Cell a
4.0047
Å
Cell b
6.8567
Å
Cell c
7.6452
Å
α angle
116.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnSeO2
Pa
2.00 · 20.0%
Mn
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-2.4426
eV/atom
Corrected total energy
-88.5767
eV
Raw total energy
-82.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.1927
Total magnetisation
12.0607
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

PaSeO Mn4Se3O PaO2

Computed at

2022-07-04 22:03:14.623487

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: agm005010010).

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 agm005010010
data_agm005010010
_cell_length_a     4.00473
_cell_length_b     6.85673
_cell_length_c     7.64515
_cell_angle_alpha  116.24407
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.29089
_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 0.25000 0.69082 0.93806 1.00000
  Pa2 Pa 0.75000 0.30918 0.06194 1.00000
  Mn1 Mn 0.25000 0.65672 0.44774 1.00000
  Mn2 Mn 0.75000 0.34328 0.55226 1.00000
  Se1 Se 0.25000 0.01453 0.77027 1.00000
  Se2 Se 0.75000 0.98547 0.22973 1.00000
  O1 O 0.75000 0.51748 0.37157 1.00000
  O2 O 0.25000 0.48252 0.62843 1.00000
  O3 O 0.75000 0.50371 0.88322 1.00000
  O4 O 0.25000 0.49629 0.11678 1.00000
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