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Pm2ZnSnO6

Alexandria ALEX

Alex-ID: agm004967643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pm2ZnSnO6
Alex-ID
agm004967643
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
260.91
ų
Cell a
5.5482
Å
Cell b
5.8463
Å
Cell c
8.0444
Å
α angle
90.00
°
β angle
89.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnSnO6
Pm
4.00 · 20.0%
Zn
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-2.9071
eV/atom
Corrected total energy
-147.2058
eV
Raw total energy
-138.7784
eV

Electronic Structure

Indirect band gap
2.7880
eV
Direct band gap
2.7880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Pm2Sn2O7 ZnO Pm2O3

Computed at

2022-08-01 07:13:07.020417

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: agm004967643).

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 agm004967643
data_agm004967643
_cell_length_a     5.54817
_cell_length_b     5.84633
_cell_length_c     8.04445
_cell_angle_alpha  90.00000
_cell_angle_beta   89.16353
_cell_angle_gamma  90.00000
_cell_volume       260.90524
_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 0.02082 0.93555 0.25158 1.00000
  Pm2 Pm 0.52082 0.56445 0.75158 1.00000
  Pm3 Pm 0.97918 0.06445 0.74842 1.00000
  Pm4 Pm 0.47918 0.43555 0.24842 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.30257 0.69296 0.05828 1.00000
  O2 O 0.80257 0.80704 0.55828 1.00000
  O3 O 0.69743 0.30704 0.94172 1.00000
  O4 O 0.19743 0.19296 0.44172 1.00000
  O5 O 0.30844 0.70167 0.43647 1.00000
  O6 O 0.80844 0.79833 0.93647 1.00000
  O7 O 0.69156 0.29833 0.56353 1.00000
  O8 O 0.19156 0.20167 0.06353 1.00000
  O9 O 0.88197 0.54553 0.24602 1.00000
  O10 O 0.38197 0.95447 0.74602 1.00000
  O11 O 0.11803 0.45447 0.75398 1.00000
  O12 O 0.61803 0.04553 0.25398 1.00000
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