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PmMn2SnO6

Alexandria ALEX

Alex-ID: agm004949092 · Space group: P1 (#1)

Basic Information

Formula
PmMn2SnO6
Alex-ID
agm004949092
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.18
ų
Cell a
5.5829
Å
Cell b
5.3871
Å
Cell c
5.9811
Å
α angle
61.55
°
β angle
60.65
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMn2SnO6
Pm
1.00 · 10.0%
Mn
2.00 · 20.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-2.4777
eV/atom
Corrected total energy
-81.6186
eV
Raw total energy
-74.0431
eV

Electronic Structure

Indirect band gap
0.6918
eV
Direct band gap
0.9850
eV
DOS at Fermi level
-0.0474
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pm2Sn2O7 MnO Mn3O4

Computed at

2022-07-30 17:09:50.532251

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: agm004949092).

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 agm004949092
data_agm004949092
_cell_length_a     5.58286
_cell_length_b     5.38713
_cell_length_c     5.98108
_cell_angle_alpha  61.54549
_cell_angle_beta   60.65179
_cell_angle_gamma  59.93055
_cell_volume       129.18310
_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 0.80424 0.78934 0.60423 1.00000
  Mn1 Mn 0.52993 0.52450 0.41695 1.00000
  Mn2 Mn 0.00816 0.00912 0.96473 1.00000
  Sn1 Sn 0.32222 0.31151 0.04626 1.00000
  O1 O 0.62523 0.22528 0.21597 1.00000
  O2 O 0.22556 0.92442 0.25506 1.00000
  O3 O 0.93155 0.62091 0.22703 1.00000
  O4 O 0.35524 0.73864 0.76856 1.00000
  O5 O 0.71478 0.16130 0.74645 1.00000
  O6 O 0.14468 0.35658 0.76996 1.00000
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