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Tm3Ni2Sb3O14

Alexandria ALEX

Alex-ID: agm009339054 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm3Ni2Sb3O14
Alex-ID
agm009339054
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.95
ų
Cell a
7.1134
Å
Cell b
7.1134
Å
Cell c
7.1134
Å
α angle
62.37
°
β angle
62.37
°
γ angle
62.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni2Sb3O14
Tm
3.00 · 13.6%
Ni
2.00 · 9.1%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-2.4528
eV/atom
Corrected total energy
-160.7270
eV
Raw total energy
-146.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0459
Total magnetisation
4.0030
μB

Additional Information

Prototype ID

A2B3C3D14_1_spg166

Decomposition

Ni4Sb2O9 TmSbO4 Tm3SbO7

Computed at

2024-04-08 17:49:02

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: agm009339054).

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 agm009339054
data_agm009339054
_cell_length_a     7.11340
_cell_length_b     7.11340
_cell_length_c     7.11340
_cell_angle_alpha  62.36557
_cell_angle_beta   62.36557
_cell_angle_gamma  62.36557
_cell_volume       267.94825
_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 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.38228 0.38228 0.38228 1.00000
  O2 O 0.61772 0.61772 0.61772 1.00000
  O3 O 0.67249 0.67249 0.08069 1.00000
  O4 O 0.08069 0.67249 0.67249 1.00000
  O5 O 0.67249 0.08069 0.67249 1.00000
  O6 O 0.32751 0.32751 0.91931 1.00000
  O7 O 0.91931 0.32751 0.32751 1.00000
  O8 O 0.32751 0.91931 0.32751 1.00000
  O9 O 0.09438 0.09438 0.65177 1.00000
  O10 O 0.65177 0.09438 0.09438 1.00000
  O11 O 0.09438 0.65177 0.09438 1.00000
  O12 O 0.90562 0.90562 0.34823 1.00000
  O13 O 0.34823 0.90562 0.90562 1.00000
  O14 O 0.90562 0.34823 0.90562 1.00000
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