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NaSmTiNbO6F

Alexandria ALEX

Alex-ID: agm010447331 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaSmTiNbO6F
Alex-ID
agm010447331
Elements
6
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
280.63
ų
Cell a
7.3394
Å
Cell b
7.3394
Å
Cell c
7.3394
Å
α angle
121.41
°
β angle
117.92
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmTiNbO6F
Na
2.00 · 9.1%
Sm
2.00 · 9.1%
Ti
2.00 · 9.1%
Nb
2.00 · 9.1%
O
12.00 · 54.5%
F
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-3.3797
eV/atom
Corrected total energy
-184.7068
eV
Raw total energy
-176.2793
eV

Electronic Structure

Indirect band gap
2.7499
eV
Direct band gap
2.7721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF6_0_spg74

Decomposition

TiO2 SmNbO4 NaF

Computed at

2024-12-09 02:03:31.475067

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: agm010447331).

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 agm010447331
data_agm010447331
_cell_length_a     7.33941
_cell_length_b     7.33941
_cell_length_c     7.33941
_cell_angle_alpha  121.41076
_cell_angle_beta   117.92242
_cell_angle_gamma  90.60474
_cell_volume       280.62626
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.92157 0.17157 0.75000 1.00000
  O2 O 0.31777 0.56777 0.75000 1.00000
  O3 O 0.93709 0.58538 0.76705 1.00000
  O4 O 0.31833 0.17005 0.73295 1.00000
  O5 O 0.93709 0.17005 0.35172 1.00000
  O6 O 0.31833 0.58538 0.14828 1.00000
  O7 O 0.07843 0.82843 0.25000 1.00000
  O8 O 0.68223 0.43223 0.25000 1.00000
  O9 O 0.06291 0.41462 0.23295 1.00000
  O10 O 0.68167 0.82995 0.26705 1.00000
  O11 O 0.06291 0.82995 0.64828 1.00000
  O12 O 0.68167 0.41462 0.85172 1.00000
  F1 F 0.62679 0.87679 0.75000 1.00000
  F2 F 0.37321 0.12321 0.25000 1.00000
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