NaTb3Zr2(SbO7)2

Alexandria ALEX

Alex-ID: agm010736720 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

NaTb3Zr2(SbO7)2

Alex-ID

agm010736720

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

590.93

Å³

Cell a

7.5308

Cell b

7.4579

Cell c

12.9437

α angle

90.00

β angle

125.62

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaTb3Zr2(SbO7)2

2.00 · 4.5%

6.00 · 13.6%

4.00 · 9.1%

28.00 · 63.6%

Energy & Stability

Energy above hull

0.0197

eV/atom

Formation energy

-3.2013

eV/atom

Corrected total energy

-360.8025

Raw total energy

-341.1384

Electronic Structure

Indirect band gap

2.6543

Direct band gap

2.6543

DOS at Fermi level

0.0000

Total magnetisation

0.0006

μB

Additional Information

Prototype ID

AB2C2D3E14_1_spg13

Decomposition

Tb3SbO7 NaSbO3 ZrO2

Computed at

2025-01-22 23:35:25

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: agm010736720).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010736720
data_agm010736720
_cell_length_a     7.53084
_cell_length_b     7.45786
_cell_length_c     12.94365
_cell_angle_alpha  90.00000
_cell_angle_beta   125.62212
_cell_angle_gamma  90.00000
_cell_volume       590.93410
_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 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.74628 0.25000 1.00000
  Tb2 Tb 0.00000 0.25372 0.75000 1.00000
  Tb3 Tb 0.50000 0.73736 0.25000 1.00000
  Tb4 Tb 0.50000 0.26264 0.75000 1.00000
  Tb5 Tb 0.50000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.75453 0.75000 1.00000
  Zr4 Zr 0.00000 0.24547 0.25000 1.00000
  Sb1 Sb 0.50000 0.75543 0.75000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.24457 0.25000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.63251 0.76420 0.13486 1.00000
  O2 O 0.09452 0.96855 0.87779 1.00000
  O3 O 0.66532 0.76542 0.67435 1.00000
  O4 O 0.63251 0.23580 0.63486 1.00000
  O5 O 0.09093 0.74127 0.08026 1.00000
  O6 O 0.66489 0.95631 0.87137 1.00000
  O7 O 0.06573 0.45925 0.37433 1.00000
  O8 O 0.33511 0.95631 0.62863 1.00000
  O9 O 0.09452 0.03145 0.37779 1.00000
  O10 O 0.90907 0.74127 0.41974 1.00000
  O11 O 0.09093 0.25873 0.58026 1.00000
  O12 O 0.66532 0.23458 0.17435 1.00000
  O13 O 0.90548 0.96855 0.62221 1.00000
  O14 O 0.66489 0.04369 0.37137 1.00000
  O15 O 0.67593 0.45029 0.36820 1.00000
  O16 O 0.33511 0.04369 0.12863 1.00000
  O17 O 0.32407 0.45029 0.13180 1.00000
  O18 O 0.06573 0.54075 0.87433 1.00000
  O19 O 0.33468 0.23458 0.32565 1.00000
  O20 O 0.90907 0.25873 0.91974 1.00000
  O21 O 0.90548 0.03145 0.12221 1.00000
  O22 O 0.67593 0.54971 0.86820 1.00000
  O23 O 0.93427 0.45925 0.12567 1.00000
  O24 O 0.32407 0.54971 0.63180 1.00000
  O25 O 0.36749 0.23580 0.86514 1.00000
  O26 O 0.33468 0.76542 0.82565 1.00000
  O27 O 0.93427 0.54075 0.62567 1.00000
  O28 O 0.36749 0.76420 0.36514 1.00000

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