Na7Bi3P12(Pb5O24)2

Alexandria ALEX

Alex-ID: agm005235205 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na7Bi3P12(Pb5O24)2

Alex-ID

agm005235205

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,199.35

Å³

Cell a

9.7559

Cell b

9.8100

Cell c

14.4119

α angle

90.49

β angle

90.13

γ angle

119.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na7Bi3P12(Pb5O24)2

7.00 · 8.8%

3.00 · 3.8%

12.00 · 15.0%

10.00 · 12.5%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-2.4085

eV/atom

Corrected total energy

-553.5490

Raw total energy

-519.8391

Electronic Structure

Indirect band gap

3.4326

Direct band gap

3.4500

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B7C10D12E48_2_spg1

Decomposition

NaP3(PbO3)4 Na4P2O7 Bi6P4PbO20 BiPO4

Computed at

2024-10-10 17:19:41

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: agm005235205).

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 agm005235205
data_agm005235205
_cell_length_a     9.75588
_cell_length_b     9.81001
_cell_length_c     14.41192
_cell_angle_alpha  90.48508
_cell_angle_beta   90.12632
_cell_angle_gamma  119.58830
_cell_volume       1199.35487
_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 0.65903 0.32732 0.49544 1.00000
  Na2 Na 0.67049 0.32298 0.99677 1.00000
  Na3 Na 0.28138 0.27339 0.87380 1.00000
  Na4 Na 0.32154 0.64184 0.26055 1.00000
  Na5 Na 0.34058 0.67242 0.73978 1.00000
  Na6 Na 0.32186 0.65884 0.50735 1.00000
  Na7 Na 0.27226 0.27915 0.39059 1.00000
  Bi1 Bi 0.64216 0.33005 0.25632 1.00000
  Bi2 Bi 0.64719 0.32422 0.75446 1.00000
  Bi3 Bi 0.30438 0.63667 0.00498 1.00000
  P1 P 0.61279 0.01159 0.11674 1.00000
  P2 P 0.61728 0.02319 0.62265 1.00000
  P3 P 0.39909 0.37133 0.11871 1.00000
  P4 P 0.39216 0.36775 0.62878 1.00000
  P5 P 0.00766 0.38583 0.37014 1.00000
  P6 P 0.02392 0.39637 0.87358 1.00000
  P7 P 0.96322 0.57769 0.12579 1.00000
  P8 P 0.96671 0.59273 0.62434 1.00000
  P9 P 0.59041 0.62075 0.37181 1.00000
  P10 P 0.59871 0.62111 0.87667 1.00000
  P11 P 0.36809 0.97507 0.36980 1.00000
  P12 P 0.37484 0.97073 0.87419 1.00000
  Pb1 Pb 0.73499 0.99415 0.37645 1.00000
  Pb2 Pb 0.73807 0.99310 0.86787 1.00000
  Pb3 Pb 0.98591 0.24105 0.12887 1.00000
  Pb4 Pb 0.00785 0.26594 0.61348 1.00000
  Pb5 Pb 0.99759 0.72870 0.86802 1.00000
  Pb6 Pb 0.99562 0.73341 0.37994 1.00000
  Pb7 Pb 0.24749 0.99720 0.12146 1.00000
  Pb8 Pb 0.24989 0.98694 0.61697 1.00000
  Pb9 Pb 0.74247 0.73537 0.12222 1.00000
  Pb10 Pb 0.72043 0.73184 0.61706 1.00000
  O1 O 0.31899 0.24626 0.04141 1.00000
  O2 O 0.30135 0.23787 0.55424 1.00000
  O3 O 0.37234 0.28575 0.21400 1.00000
  O4 O 0.38792 0.28415 0.72304 1.00000
  O5 O 0.51643 0.10119 0.12810 1.00000
  O6 O 0.52284 0.11412 0.60835 1.00000
  O7 O 0.47884 0.15723 0.36733 1.00000
  O8 O 0.49383 0.15062 0.87353 1.00000
  O9 O 0.71941 0.07535 0.03003 1.00000
  O10 O 0.72619 0.06026 0.20247 1.00000
  O11 O 0.74327 0.06992 0.54470 1.00000
  O12 O 0.71077 0.09451 0.71561 1.00000
  O13 O 0.58355 0.46447 0.10636 1.00000
  O14 O 0.57386 0.46136 0.60487 1.00000
  O15 O 0.84553 0.34507 0.87275 1.00000
  O16 O 0.82421 0.32187 0.36443 1.00000
  O17 O 0.65367 0.49604 0.86857 1.00000
  O18 O 0.65274 0.49887 0.36819 1.00000
  O19 O 0.86717 0.39363 0.12205 1.00000
  O20 O 0.87884 0.41076 0.60662 1.00000
  O21 O 0.07172 0.35622 0.27877 1.00000
  O22 O 0.06356 0.30029 0.80588 1.00000
  O23 O 0.04289 0.29797 0.44766 1.00000
  O24 O 0.08301 0.38540 0.97416 1.00000
  O25 O 0.92056 0.67291 0.54628 1.00000
  O26 O 0.92295 0.64637 0.04027 1.00000
  O27 O 0.89943 0.62390 0.21336 1.00000
  O28 O 0.88881 0.61411 0.71541 1.00000
  O29 O 0.09517 0.56579 0.39246 1.00000
  O30 O 0.12375 0.57960 0.85534 1.00000
  O31 O 0.33476 0.48888 0.12023 1.00000
  O32 O 0.32227 0.47712 0.63548 1.00000
  O33 O 0.14308 0.63898 0.13148 1.00000
  O34 O 0.14493 0.66207 0.63041 1.00000
  O35 O 0.41502 0.54123 0.39256 1.00000
  O36 O 0.42105 0.53713 0.90305 1.00000
  O37 O 0.25824 0.91189 0.28371 1.00000
  O38 O 0.25431 0.93160 0.45444 1.00000
  O39 O 0.25458 0.92392 0.79319 1.00000
  O40 O 0.27484 0.91630 0.96497 1.00000
  O41 O 0.50196 0.83194 0.11198 1.00000
  O42 O 0.50739 0.84588 0.62347 1.00000
  O43 O 0.46627 0.89039 0.37946 1.00000
  O44 O 0.46497 0.87602 0.86848 1.00000
  O45 O 0.63073 0.71530 0.28037 1.00000
  O46 O 0.62766 0.71428 0.78573 1.00000
  O47 O 0.69661 0.74404 0.95362 1.00000
  O48 O 0.68967 0.74444 0.44954 1.00000

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