Na5Tb(MoO4)4

Alexandria ALEX

Alex-ID: agm005257987 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula

Na5Tb(MoO4)4

Alex-ID

agm005257987

Elements

Sites

Space group

I4_1/a (#88)

Crystal system

tetragonal

Volume

776.11

Å³

Cell a

10.0273

Cell b

10.0273

Cell c

10.0273

α angle

109.40

β angle

109.40

γ angle

109.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Tb(MoO4)4

10.00 · 19.2%

2.00 · 3.8%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3921

eV/atom

Corrected total energy

-392.1558

Raw total energy

-341.4345

Electronic Structure

Indirect band gap

3.9412

Direct band gap

3.9412

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C5D16_5_spg88

Decomposition

Na5Tb(MoO4)4

Computed at

2022-12-16 05:30:10.401563

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: agm005257987).

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 agm005257987
data_agm005257987
_cell_length_a     10.02725
_cell_length_b     10.02725
_cell_length_c     10.02725
_cell_angle_alpha  109.40100
_cell_angle_beta   109.40100
_cell_angle_gamma  109.61175
_cell_volume       776.10813
_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 0.08890 0.67168 0.82468 1.00000
  Na2 Na 0.92168 0.59699 0.08278 1.00000
  Na3 Na 0.51422 0.83890 0.91722 1.00000
  Na4 Na 0.84699 0.26422 0.17532 1.00000
  Na5 Na 0.16110 0.07832 0.67532 1.00000
  Na6 Na 0.32832 0.15301 0.41722 1.00000
  Na7 Na 0.73578 0.91110 0.58278 1.00000
  Na8 Na 0.40301 0.48578 0.32468 1.00000
  Na9 Na 0.25000 0.75000 0.50000 1.00000
  Na10 Na 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.41749 0.14263 0.08744 1.00000
  Mo2 Mo 0.39263 0.80519 0.22515 1.00000
  Mo3 Mo 0.19481 0.41995 0.58744 1.00000
  Mo4 Mo 0.66995 0.58251 0.72515 1.00000
  Mo5 Mo 0.85737 0.94481 0.27485 1.00000
  Mo6 Mo 0.83251 0.60737 0.41256 1.00000
  Mo7 Mo 0.05519 0.33005 0.91256 1.00000
  Mo8 Mo 0.58005 0.16749 0.77485 1.00000
  O1 O 0.25975 0.35626 0.73749 1.00000
  O2 O 0.60626 0.36877 0.59652 1.00000
  O3 O 0.77226 0.00975 0.40348 1.00000
  O4 O 0.61877 0.52226 0.26251 1.00000
  O5 O 0.99025 0.39374 0.76251 1.00000
  O6 O 0.64374 0.38123 0.90348 1.00000
  O7 O 0.47774 0.74025 0.09652 1.00000
  O8 O 0.63123 0.22774 0.23749 1.00000
  O9 O 0.97560 0.30404 0.45077 1.00000
  O10 O 0.55404 0.60327 0.82844 1.00000
  O11 O 0.77483 0.72560 0.17156 1.00000
  O12 O 0.85327 0.52483 0.54923 1.00000
  O13 O 0.27440 0.44596 0.04923 1.00000
  O14 O 0.69596 0.14673 0.67156 1.00000
  O15 O 0.47517 0.02440 0.32844 1.00000
  O16 O 0.39673 0.22517 0.95077 1.00000
  O17 O 0.25034 0.63152 0.67766 1.00000
  O18 O 0.88152 0.70386 0.88118 1.00000
  O19 O 0.82268 0.00034 0.11882 1.00000
  O20 O 0.95386 0.57268 0.32234 1.00000
  O21 O 0.32237 0.92823 0.96089 1.00000
  O22 O 0.17823 0.71734 0.10586 1.00000
  O23 O 0.61148 0.07237 0.89414 1.00000
  O24 O 0.96734 0.36148 0.03911 1.00000
  O25 O 0.92763 0.82177 0.53911 1.00000
  O26 O 0.07177 0.03266 0.39414 1.00000
  O27 O 0.63852 0.67763 0.60586 1.00000
  O28 O 0.28266 0.38852 0.46089 1.00000
  O29 O 0.29614 0.17732 0.17766 1.00000
  O30 O 0.42732 0.74966 0.38118 1.00000
  O31 O 0.36848 0.04614 0.61882 1.00000
  O32 O 0.99966 0.11848 0.82234 1.00000

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