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BaNaSmTeO6

Alexandria ALEX

Alex-ID: agm011206752 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaNaSmTeO6
Alex-ID
agm011206752
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
291.40
ų
Cell a
6.0068
Å
Cell b
5.8365
Å
Cell c
10.2020
Å
α angle
54.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaSmTeO6
Ba
2.00 · 10.0%
Na
2.00 · 10.0%
Sm
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.6385
eV/atom
Corrected total energy
-134.4823
eV
Raw total energy
-126.0548
eV

Electronic Structure

Indirect band gap
2.8250
eV
Direct band gap
2.9452
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Ba5Na2(TeO5)3 Sm2TeO6 Sm6TeO12 Na4TeO5

Computed at

2024-03-17 20:59:48.657967

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: agm011206752).

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 agm011206752
data_agm011206752
_cell_length_a     6.00677
_cell_length_b     5.83654
_cell_length_c     10.20200
_cell_angle_alpha  54.56013
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.40230
_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
  Ba1 Ba 0.71788 0.25373 0.25225 1.00000
  Ba2 Ba 0.28212 0.25373 0.75225 1.00000
  Na1 Na 0.26249 0.49501 0.00144 1.00000
  Na2 Na 0.73751 0.49501 0.50144 1.00000
  Sm1 Sm 0.19140 0.72069 0.25318 1.00000
  Sm2 Sm 0.80860 0.72069 0.75318 1.00000
  Te1 Te 0.75331 0.00078 0.99972 1.00000
  Te2 Te 0.24669 0.00078 0.49972 1.00000
  O1 O 0.72631 0.08705 0.78229 1.00000
  O2 O 0.47720 0.77709 0.06500 1.00000
  O3 O 0.42525 0.32995 0.44207 1.00000
  O4 O 0.97106 0.71505 0.04120 1.00000
  O5 O 0.00439 0.27300 0.43772 1.00000
  O6 O 0.19327 0.84765 0.72514 1.00000
  O7 O 0.27369 0.08705 0.28229 1.00000
  O8 O 0.52280 0.77709 0.56500 1.00000
  O9 O 0.57475 0.32995 0.94207 1.00000
  O10 O 0.02894 0.71505 0.54120 1.00000
  O11 O 0.99561 0.27300 0.93772 1.00000
  O12 O 0.80673 0.84765 0.22514 1.00000
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