Na2Sc4Sb3(PO8)3

Alexandria ALEX

Alex-ID: agm010147272 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Na2Sc4Sb3(PO8)3

Alex-ID

agm010147272

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

1,148.25

Å³

Cell a

9.5806

Cell b

9.0020

Cell c

15.4222

α angle

59.69

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Sc4Sb3(PO8)3

4.00 · 5.6%

8.00 · 11.1%

6.00 · 8.3%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.2167

eV/atom

Formation energy

-2.5232

eV/atom

Corrected total energy

-532.7897

Raw total energy

-499.0798

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0044

DOS at Fermi level

35.6213

Total magnetisation

8.4570

μB

Additional Information

Prototype ID

A2B3C3D4E24_0_spg7

Decomposition

ScPO4 ScPO6 ScSbO4 NaSbO3

Computed at

2024-06-24 11:30:06.766696

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: agm010147272).

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 agm010147272
data_agm010147272
_cell_length_a     9.58058
_cell_length_b     9.00198
_cell_length_c     15.42220
_cell_angle_alpha  59.68861
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1148.24781
_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 0.44579 0.03938 0.15357 1.00000
  Na2 Na 0.55421 0.03938 0.65357 1.00000
  Na3 Na 0.05404 0.95648 0.84913 1.00000
  Na4 Na 0.94596 0.95648 0.34913 1.00000
  Sc1 Sc 0.25927 0.66804 0.10851 1.00000
  Sc2 Sc 0.74073 0.66804 0.60851 1.00000
  Sc3 Sc 0.23191 0.34588 0.89202 1.00000
  Sc4 Sc 0.76809 0.34588 0.39202 1.00000
  Sc5 Sc 0.71932 0.85465 0.87814 1.00000
  Sc6 Sc 0.28068 0.85465 0.37814 1.00000
  Sc7 Sc 0.78875 0.14144 0.11713 1.00000
  Sc8 Sc 0.21125 0.14144 0.61713 1.00000
  Sb1 Sb 0.59812 0.70844 0.14614 1.00000
  Sb2 Sb 0.40188 0.70844 0.64614 1.00000
  Sb3 Sb 0.87455 0.27300 0.84691 1.00000
  Sb4 Sb 0.12545 0.27300 0.34691 1.00000
  Sb5 Sb 0.51852 0.47562 0.01315 1.00000
  Sb6 Sb 0.48148 0.47562 0.51315 1.00000
  P1 P 0.99644 0.53589 0.98731 1.00000
  P2 P 0.00356 0.53589 0.48731 1.00000
  P3 P 0.36938 0.01175 0.85920 1.00000
  P4 P 0.63062 0.01175 0.35920 1.00000
  P5 P 0.12481 0.98072 0.14087 1.00000
  P6 P 0.87519 0.98072 0.64087 1.00000
  O1 O 0.30846 0.85202 0.95391 1.00000
  O2 O 0.69154 0.85202 0.45391 1.00000
  O3 O 0.18415 0.13593 0.04394 1.00000
  O4 O 0.81585 0.13593 0.54394 1.00000
  O5 O 0.70386 0.77890 0.02688 1.00000
  O6 O 0.29614 0.77890 0.52688 1.00000
  O7 O 0.79549 0.22614 0.97031 1.00000
  O8 O 0.20451 0.22614 0.47031 1.00000
  O9 O 0.51862 0.98108 0.83475 1.00000
  O10 O 0.48138 0.98108 0.33475 1.00000
  O11 O 0.98181 0.01935 0.17006 1.00000
  O12 O 0.01819 0.01935 0.67006 1.00000
  O13 O 0.77069 0.93255 0.72715 1.00000
  O14 O 0.22931 0.93255 0.22715 1.00000
  O15 O 0.73194 0.04689 0.27231 1.00000
  O16 O 0.26806 0.04689 0.77231 1.00000
  O17 O 0.62012 0.63474 0.89995 1.00000
  O18 O 0.37988 0.63474 0.39995 1.00000
  O19 O 0.90273 0.38940 0.06567 1.00000
  O20 O 0.09727 0.38940 0.56567 1.00000
  O21 O 0.91414 0.70464 0.92204 1.00000
  O22 O 0.08586 0.70464 0.42204 1.00000
  O23 O 0.60138 0.26160 0.10069 1.00000
  O24 O 0.39862 0.26160 0.60069 1.00000
  O25 O 0.41403 0.78530 0.15128 1.00000
  O26 O 0.58597 0.78530 0.65128 1.00000
  O27 O 0.07098 0.25617 0.83935 1.00000
  O28 O 0.92902 0.25617 0.33935 1.00000
  O29 O 0.11150 0.57464 0.04340 1.00000
  O30 O 0.88850 0.57464 0.54340 1.00000
  O31 O 0.35027 0.41347 0.97757 1.00000
  O32 O 0.64973 0.41347 0.47757 1.00000
  O33 O 0.21378 0.46831 0.24316 1.00000
  O34 O 0.78622 0.46831 0.74316 1.00000
  O35 O 0.31400 0.52993 0.76106 1.00000
  O36 O 0.68600 0.52993 0.26106 1.00000
  O37 O 0.82832 0.07171 0.84262 1.00000
  O38 O 0.17168 0.07171 0.34262 1.00000
  O39 O 0.68495 0.91451 0.14240 1.00000
  O40 O 0.31505 0.91451 0.64240 1.00000
  O41 O 0.47006 0.55734 0.10460 1.00000
  O42 O 0.52994 0.55734 0.60460 1.00000
  O43 O 0.05999 0.47976 0.91605 1.00000
  O44 O 0.94001 0.47976 0.41605 1.00000
  O45 O 0.11504 0.83391 0.11657 1.00000
  O46 O 0.88496 0.83391 0.61657 1.00000
  O47 O 0.36470 0.16052 0.88218 1.00000
  O48 O 0.63530 0.16052 0.38218 1.00000

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