SnO2

Alexandria ALEX

Alex-ID: agm005289743 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

SnO2

Alex-ID

agm005289743

Elements

Sites

102

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,424.52

Å³

Cell a

11.2938

Cell b

10.7570

Cell c

11.7597

α angle

87.57

β angle

86.66

γ angle

91.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SnO2

34.00 · 33.3%

68.00 · 66.7%

Energy & Stability

Energy above hull

0.3650

eV/atom

Formation energy

-1.7460

eV/atom

Corrected total energy

-651.3445

Raw total energy

-603.5888

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1224

DOS at Fermi level

5.5538

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2_8794_spg1

Decomposition

SnO2

Computed at

2024-10-13 02:42:58

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: agm005289743).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005289743
data_agm005289743
_cell_length_a     11.29381
_cell_length_b     10.75701
_cell_length_c     11.75973
_cell_angle_alpha  87.57323
_cell_angle_beta   86.65866
_cell_angle_gamma  91.26941
_cell_volume       1424.51951
_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
  Sn1 Sn 0.50394 0.44387 0.68675 1.00000
  Sn2 Sn 0.12983 0.17018 0.40373 1.00000
  Sn3 Sn 0.28261 0.60619 0.92828 1.00000
  Sn4 Sn 0.95112 0.17561 0.61510 1.00000
  Sn5 Sn 0.23462 0.39108 0.57736 1.00000
  Sn6 Sn 0.70274 0.25556 0.82008 1.00000
  Sn7 Sn 0.92916 0.56919 0.33336 1.00000
  Sn8 Sn 0.31091 0.46121 0.22377 1.00000
  Sn9 Sn 0.79282 0.93906 0.72598 1.00000
  Sn10 Sn 0.00588 0.85301 0.48207 1.00000
  Sn11 Sn 0.04913 0.55130 0.09216 1.00000
  Sn12 Sn 0.47473 0.87359 0.68028 1.00000
  Sn13 Sn 0.59824 0.96367 0.94755 1.00000
  Sn14 Sn 0.62544 0.69827 0.14799 1.00000
  Sn15 Sn 0.35292 0.89690 0.45028 1.00000
  Sn16 Sn 0.25511 0.95670 0.94036 1.00000
  Sn17 Sn 0.20832 0.69840 0.61566 1.00000
  Sn18 Sn 0.50703 0.60063 0.42296 1.00000
  Sn19 Sn 0.58540 0.12729 0.56648 1.00000
  Sn20 Sn 0.95596 0.01052 0.91508 1.00000
  Sn21 Sn 0.58454 0.59315 0.90637 1.00000
  Sn22 Sn 0.41605 0.24346 0.36662 1.00000
  Sn23 Sn 0.78435 0.33485 0.43808 1.00000
  Sn24 Sn 0.00724 0.72916 0.81583 1.00000
  Sn25 Sn 0.99090 0.19030 0.13021 1.00000
  Sn26 Sn 0.79157 0.63376 0.59113 1.00000
  Sn27 Sn 0.20460 0.82452 0.20879 1.00000
  Sn28 Sn 0.76610 0.38155 0.11700 1.00000
  Sn29 Sn 0.67767 0.10216 0.24240 1.00000
  Sn30 Sn 0.45688 0.18765 0.06259 1.00000
  Sn31 Sn 0.20356 0.29052 0.88864 1.00000
  Sn32 Sn 0.93515 0.43401 0.82847 1.00000
  Sn33 Sn 0.30953 0.12850 0.66944 1.00000
  Sn34 Sn 0.87883 0.86719 0.21385 1.00000
  O1 O 0.93010 0.67643 0.18217 1.00000
  O2 O 0.96229 0.03885 0.73481 1.00000
  O3 O 0.38035 0.74604 0.58287 1.00000
  O4 O 0.62989 0.53803 0.54503 1.00000
  O5 O 0.87144 0.49277 0.49532 1.00000
  O6 O 0.42153 0.75498 0.35688 1.00000
  O7 O 0.37394 0.26597 0.20291 1.00000
  O8 O 0.24596 0.32736 0.40701 1.00000
  O9 O 0.64647 0.65490 0.31160 1.00000
  O10 O 0.80534 0.34391 0.93803 1.00000
  O11 O 0.82950 0.82715 0.59602 1.00000
  O12 O 0.77396 0.97221 0.31612 1.00000
  O13 O 0.35838 0.78777 0.91404 1.00000
  O14 O 0.86124 0.30163 0.71966 1.00000
  O15 O 0.52851 0.94902 0.51741 1.00000
  O16 O 0.14165 0.54090 0.55789 1.00000
  O17 O 0.35370 0.28879 0.96826 1.00000
  O18 O 0.62520 0.43605 0.81768 1.00000
  O19 O 0.08380 0.51287 0.26309 1.00000
  O20 O 0.29830 0.07274 0.38203 1.00000
  O21 O 0.02048 0.03779 0.49599 1.00000
  O22 O 0.32321 0.32360 0.72298 1.00000
  O23 O 0.59035 0.76637 0.97852 1.00000
  O24 O 0.60891 0.28160 0.66651 1.00000
  O25 O 0.61948 0.25856 0.14114 1.00000
  O26 O 0.58496 0.16419 0.93122 1.00000
  O27 O 0.86851 0.83961 0.85760 1.00000
  O28 O 0.82679 0.21359 0.20580 1.00000
  O29 O 0.76164 0.09017 0.61401 1.00000
  O30 O 0.59935 0.96834 0.13400 1.00000
  O31 O 0.42243 0.22086 0.53824 1.00000
  O32 O 0.17630 0.64735 0.79018 1.00000
  O33 O 0.18327 0.79945 0.45763 1.00000
  O34 O 0.97391 0.27087 0.46196 1.00000
  O35 O 0.68042 0.54179 0.05691 1.00000
  O36 O 0.66886 0.68123 0.74238 1.00000
  O37 O 0.33014 0.84985 0.80073 1.00000
  O38 O 0.09036 0.88311 0.89753 1.00000
  O39 O 0.58723 0.17177 0.38339 1.00000
  O40 O 0.47350 0.06770 0.71175 1.00000
  O41 O 0.11409 0.19394 0.23788 1.00000
  O42 O 0.05474 0.78963 0.64877 1.00000
  O43 O 0.17870 0.68596 0.06051 1.00000
  O44 O 0.15427 0.20894 0.59485 1.00000
  O45 O 0.03024 0.88611 0.29801 1.00000
  O46 O 0.77602 0.05898 0.87911 1.00000
  O47 O 0.43175 0.56816 0.03997 1.00000
  O48 O 0.28973 0.95795 0.60998 1.00000
  O49 O 0.49668 0.04508 0.19065 1.00000
  O50 O 0.61920 0.91565 0.78062 1.00000
  O51 O 0.42473 0.54892 0.82483 1.00000
  O52 O 0.44118 0.64267 0.14406 1.00000
  O53 O 0.45946 0.44120 0.33809 1.00000
  O54 O 0.09232 0.36708 0.77635 1.00000
  O55 O 0.89774 0.58975 0.72942 1.00000
  O56 O 0.96840 0.58366 0.93653 1.00000
  O57 O 0.22849 0.10726 0.82991 1.00000
  O58 O 0.42111 0.01135 0.98338 1.00000
  O59 O 0.04805 0.18204 0.96239 1.00000
  O60 O 0.79888 0.44696 0.28200 1.00000
  O61 O 0.92833 0.01070 0.09084 1.00000
  O62 O 0.55766 0.70075 0.68462 1.00000
  O63 O 0.75568 0.82402 0.10762 1.00000
  O64 O 0.95461 0.38404 0.09422 1.00000
  O65 O 0.39459 0.49757 0.56063 1.00000
  O66 O 0.18073 0.45306 0.98665 1.00000
  O67 O 0.89317 0.71826 0.42854 1.00000
  O68 O 0.19135 0.97492 0.09734 1.00000

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