Na3Tb(PO4)2

Alexandria ALEX

Alex-ID: agm005284698 · Space group: Pca2_1 (#29)

Alexandria Database API

Basic Information

Formula

Na3Tb(PO4)2

Alex-ID

agm005284698

Elements

Sites

112

Space group

Pca2_1 (#29)

Crystal system

orthorhombic

Volume

1,394.92

Å³

Cell a

5.3342

Cell b

13.9635

Cell c

18.7276

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Tb(PO4)2

24.00 · 21.4%

8.00 · 7.1%

16.00 · 14.3%

64.00 · 57.1%

Energy & Stability

Energy above hull

0.0026

eV/atom

Formation energy

-2.9561

eV/atom

Corrected total energy

-803.6856

Raw total energy

-758.7390

Electronic Structure

Indirect band gap

4.9352

Direct band gap

4.9660

DOS at Fermi level

0.0000

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

AB2C3D8_44_spg29

Decomposition

Na3Tb(PO4)2

Computed at

2023-05-04 05:28:10.646418

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: agm005284698).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005284698
data_agm005284698
_cell_length_a     5.33422
_cell_length_b     13.96353
_cell_length_c     18.72759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1394.91726
_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 0.99922 0.78497 0.51034 1.00000
  Na2 Na 0.00078 0.21503 0.01034 1.00000
  Na3 Na 0.00078 0.28497 0.51034 1.00000
  Na4 Na 0.99922 0.71503 0.01034 1.00000
  Na5 Na 0.01283 0.04457 0.85326 1.00000
  Na6 Na 0.98717 0.95543 0.35326 1.00000
  Na7 Na 0.98717 0.54457 0.85326 1.00000
  Na8 Na 0.01283 0.45543 0.35326 1.00000
  Na9 Na 0.00968 0.14151 0.67351 1.00000
  Na10 Na 0.99032 0.85849 0.17351 1.00000
  Na11 Na 0.99032 0.64151 0.67351 1.00000
  Na12 Na 0.00968 0.35849 0.17351 1.00000
  Na13 Na 0.52901 0.20534 0.76813 1.00000
  Na14 Na 0.47099 0.79466 0.26813 1.00000
  Na15 Na 0.47099 0.70534 0.76813 1.00000
  Na16 Na 0.52901 0.29466 0.26813 1.00000
  Na17 Na 0.46556 0.03162 0.61067 1.00000
  Na18 Na 0.53444 0.96838 0.11067 1.00000
  Na19 Na 0.53444 0.53162 0.61067 1.00000
  Na20 Na 0.46556 0.46838 0.11067 1.00000
  Na21 Na 0.50239 0.10894 0.94988 1.00000
  Na22 Na 0.49761 0.89106 0.44988 1.00000
  Na23 Na 0.49761 0.60894 0.94988 1.00000
  Na24 Na 0.50239 0.39106 0.44988 1.00000
  Tb1 Tb 0.07191 0.39156 0.69448 1.00000
  Tb2 Tb 0.92809 0.60844 0.19448 1.00000
  Tb3 Tb 0.92809 0.89156 0.69448 1.00000
  Tb4 Tb 0.07191 0.10844 0.19448 1.00000
  Tb5 Tb 0.45046 0.35851 0.92884 1.00000
  Tb6 Tb 0.54954 0.64149 0.42884 1.00000
  Tb7 Tb 0.54954 0.85851 0.92884 1.00000
  Tb8 Tb 0.45046 0.14149 0.42884 1.00000
  P1 P 0.02542 0.52668 0.52069 1.00000
  P2 P 0.97458 0.47332 0.02069 1.00000
  P3 P 0.97458 0.02668 0.52069 1.00000
  P4 P 0.02542 0.97332 0.02069 1.00000
  P5 P 0.99869 0.77599 0.84751 1.00000
  P6 P 0.00131 0.22401 0.34751 1.00000
  P7 P 0.00131 0.27599 0.84751 1.00000
  P8 P 0.99869 0.72401 0.34751 1.00000
  P9 P 0.51865 0.47403 0.77490 1.00000
  P10 P 0.48135 0.52597 0.27490 1.00000
  P11 P 0.48135 0.97403 0.77490 1.00000
  P12 P 0.51865 0.02597 0.27490 1.00000
  P13 P 0.53951 0.27435 0.60200 1.00000
  P14 P 0.46049 0.72565 0.10200 1.00000
  P15 P 0.46049 0.77435 0.60200 1.00000
  P16 P 0.53951 0.22565 0.10200 1.00000
  O1 O 0.43039 0.19192 0.64678 1.00000
  O2 O 0.56961 0.80808 0.14678 1.00000
  O3 O 0.56961 0.69192 0.64678 1.00000
  O4 O 0.43039 0.30808 0.14678 1.00000
  O5 O 0.30080 0.53265 0.74033 1.00000
  O6 O 0.69920 0.46735 0.24033 1.00000
  O7 O 0.69920 0.03265 0.74033 1.00000
  O8 O 0.30080 0.96735 0.24033 1.00000
  O9 O 0.12995 0.12008 0.50851 1.00000
  O10 O 0.87005 0.87992 0.00851 1.00000
  O11 O 0.87005 0.62008 0.50851 1.00000
  O12 O 0.12995 0.37992 0.00851 1.00000
  O13 O 0.21189 0.21834 0.88674 1.00000
  O14 O 0.78811 0.78166 0.38674 1.00000
  O15 O 0.78811 0.71834 0.88674 1.00000
  O16 O 0.21189 0.28166 0.38674 1.00000
  O17 O 0.30696 0.54328 0.50039 1.00000
  O18 O 0.69304 0.45672 0.00039 1.00000
  O19 O 0.69304 0.04328 0.50039 1.00000
  O20 O 0.30696 0.95672 0.00039 1.00000
  O21 O 0.08461 0.55589 0.97586 1.00000
  O22 O 0.91539 0.44411 0.47586 1.00000
  O23 O 0.91539 0.05589 0.97586 1.00000
  O24 O 0.08461 0.94411 0.47586 1.00000
  O25 O 0.22816 0.00168 0.73916 1.00000
  O26 O 0.77184 0.99832 0.23916 1.00000
  O27 O 0.77184 0.50168 0.73916 1.00000
  O28 O 0.22816 0.49832 0.23916 1.00000
  O29 O 0.37697 0.36668 0.61048 1.00000
  O30 O 0.62303 0.63332 0.11048 1.00000
  O31 O 0.62303 0.86668 0.61048 1.00000
  O32 O 0.37697 0.13332 0.11048 1.00000
  O33 O 0.45809 0.36725 0.76204 1.00000
  O34 O 0.54191 0.63275 0.26204 1.00000
  O35 O 0.54191 0.86725 0.76204 1.00000
  O36 O 0.45809 0.13275 0.26204 1.00000
  O37 O 0.06415 0.38311 0.85746 1.00000
  O38 O 0.93585 0.61689 0.35746 1.00000
  O39 O 0.93585 0.88311 0.85746 1.00000
  O40 O 0.06415 0.11689 0.35746 1.00000
  O41 O 0.18302 0.79456 0.62553 1.00000
  O42 O 0.81698 0.20544 0.12553 1.00000
  O43 O 0.81698 0.29456 0.62553 1.00000
  O44 O 0.18302 0.70544 0.12553 1.00000
  O45 O 0.00248 0.75111 0.76643 1.00000
  O46 O 0.99752 0.24889 0.26643 1.00000
  O47 O 0.99752 0.25111 0.76643 1.00000
  O48 O 0.00248 0.74889 0.26643 1.00000
  O49 O 0.46514 0.99546 0.85651 1.00000
  O50 O 0.53486 0.00454 0.35651 1.00000
  O51 O 0.53486 0.49546 0.85651 1.00000
  O52 O 0.46514 0.50454 0.35651 1.00000
  O53 O 0.99372 0.00516 0.60242 1.00000
  O54 O 0.00628 0.99484 0.10242 1.00000
  O55 O 0.00628 0.50516 0.60242 1.00000
  O56 O 0.99372 0.49484 0.10242 1.00000
  O57 O 0.74240 0.24992 0.88021 1.00000
  O58 O 0.25760 0.75008 0.38021 1.00000
  O59 O 0.25760 0.74992 0.88021 1.00000
  O60 O 0.74240 0.25008 0.38021 1.00000
  O61 O 0.54357 0.25134 0.52033 1.00000
  O62 O 0.45643 0.74866 0.02033 1.00000
  O63 O 0.45643 0.75134 0.52033 1.00000
  O64 O 0.54357 0.24866 0.02033 1.00000

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