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Tm2PaSnO8

Alexandria ALEX

Alex-ID: agm004900538 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2PaSnO8
Alex-ID
agm004900538
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.29
ų
Cell a
5.0303
Å
Cell b
5.0294
Å
Cell c
6.8525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaSnO8
Tm
2.00 · 16.7%
Pa
1.00 · 8.3%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-3.3572
eV/atom
Corrected total energy
-102.3968
eV
Raw total energy
-96.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
8.9450
Total magnetisation
0.6375
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TmO2 TmPaO4 SnO2

Computed at

2023-01-07 10:41:45.799897

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: agm004900538).

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 agm004900538
data_agm004900538
_cell_length_a     5.03028
_cell_length_b     5.02935
_cell_length_c     6.85251
_cell_angle_alpha  89.99993
_cell_angle_beta   89.99988
_cell_angle_gamma  91.67672
_cell_volume       173.28777
_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
  Tm1 Tm 0.49998 0.49998 0.75789 1.00000
  Tm2 Tm 0.50002 0.50002 0.24211 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18796 0.81100 0.24204 1.00000
  O2 O 0.70766 0.70853 0.99998 1.00000
  O3 O 0.81200 0.18896 0.24204 1.00000
  O4 O 0.81204 0.18900 0.75796 1.00000
  O5 O 0.29234 0.29147 0.00002 1.00000
  O6 O 0.18800 0.81104 0.75796 1.00000
  O7 O 0.69752 0.69860 0.50002 1.00000
  O8 O 0.30248 0.30140 0.49998 1.00000
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