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Tm2Si4NiO12

Alexandria ALEX

Alex-ID: agm020053644 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Si4NiO12
Alex-ID
agm020053644
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.37
ų
Cell a
8.0256
Å
Cell b
8.0256
Å
Cell c
4.7832
Å
α angle
85.10
°
β angle
94.90
°
γ angle
51.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Si4NiO12
Tm
2.00 · 10.5%
Si
4.00 · 21.1%
Ni
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-3.2716
eV/atom
Corrected total energy
-158.0785
eV
Raw total energy
-147.4871
eV

Electronic Structure

Indirect band gap
3.7993
eV
Direct band gap
3.8241
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0725
μB

Additional Information

Prototype ID

AB2C4D12_3_spg2

Decomposition

Tm2Si2O7 Si(NiO2)2 SiO2

Computed at

2025-04-01 02:06:33

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: agm020053644).

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 agm020053644
data_agm020053644
_cell_length_a     8.02565
_cell_length_b     8.02565
_cell_length_c     4.78319
_cell_angle_alpha  85.09659
_cell_angle_beta   94.90341
_cell_angle_gamma  51.20118
_cell_volume       235.36569
_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 0.21900 0.21900 0.50000 1.00000
  Tm2 Tm 0.78100 0.78100 0.50000 1.00000
  Si1 Si 0.17753 0.61947 0.07110 1.00000
  Si2 Si 0.82247 0.38053 0.92890 1.00000
  Si3 Si 0.38053 0.82247 0.07110 1.00000
  Si4 Si 0.61947 0.17753 0.92890 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.07066 0.55469 0.28439 1.00000
  O2 O 0.92934 0.44531 0.71561 1.00000
  O3 O 0.44531 0.92934 0.28439 1.00000
  O4 O 0.55469 0.07066 0.71561 1.00000
  O5 O 0.38923 0.38923 0.00000 1.00000
  O6 O 0.61077 0.61077 0.00000 1.00000
  O7 O 0.26168 0.73832 0.23462 1.00000
  O8 O 0.77772 0.01686 0.22724 1.00000
  O9 O 0.22228 0.98314 0.77276 1.00000
  O10 O 0.98314 0.22228 0.22724 1.00000
  O11 O 0.01686 0.77772 0.77276 1.00000
  O12 O 0.73832 0.26168 0.76538 1.00000
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