K6Ba2Zn5(P2O7)5

Alexandria ALEX

Alex-ID: agm010640478 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K6Ba2Zn5(P2O7)5

Alex-ID

agm010640478

Elements

Sites

116

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,764.17

Å³

Cell a

7.6003

Cell b

11.5811

Cell c

20.3365

α angle

89.20

β angle

88.81

γ angle

80.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6Ba2Zn5(P2O7)5

12.00 · 10.3%

4.00 · 3.4%

10.00 · 8.6%

20.00 · 17.2%

70.00 · 60.3%

Energy & Stability

Energy above hull

0.0242

eV/atom

Formation energy

-2.6681

eV/atom

Corrected total energy

-798.4658

Raw total energy

-749.3054

Electronic Structure

Indirect band gap

4.0850

Direct band gap

4.0850

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B5C6D10E35_0_spg2

Decomposition

K2Zn3(P2O7)2 K2ZnP2O7 Ba2P2O7

Computed at

2024-08-29 20:07:10.108295

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: agm010640478).

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 agm010640478
data_agm010640478
_cell_length_a     7.60029
_cell_length_b     11.58113
_cell_length_c     20.33655
_cell_angle_alpha  89.19982
_cell_angle_beta   88.81010
_cell_angle_gamma  80.34080
_cell_volume       1764.16620
_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
  K1 K 0.10437 0.64862 0.90300 1.00000
  K2 K 0.41057 0.34574 0.41132 1.00000
  K3 K 0.89563 0.35138 0.09700 1.00000
  K4 K 0.58943 0.65426 0.58868 1.00000
  K5 K 0.57793 0.27827 0.59485 1.00000
  K6 K 0.92182 0.71684 0.09448 1.00000
  K7 K 0.42207 0.72173 0.40515 1.00000
  K8 K 0.07818 0.28316 0.90552 1.00000
  K9 K 0.41305 0.26623 0.19513 1.00000
  K10 K 0.08994 0.73495 0.69728 1.00000
  K11 K 0.58695 0.73377 0.80487 1.00000
  K12 K 0.91006 0.26505 0.30272 1.00000
  Ba1 Ba 0.07204 0.15231 0.71394 1.00000
  Ba2 Ba 0.41768 0.86140 0.21358 1.00000
  Ba3 Ba 0.92796 0.84769 0.28606 1.00000
  Ba4 Ba 0.58232 0.13860 0.78642 1.00000
  Zn1 Zn 0.14802 0.90711 0.53599 1.00000
  Zn2 Zn 0.35425 0.09446 0.03678 1.00000
  Zn3 Zn 0.85198 0.09289 0.46401 1.00000
  Zn4 Zn 0.64575 0.90554 0.96322 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.00918 0.43824 0.62404 1.00000
  Zn8 Zn 0.46009 0.57187 0.12369 1.00000
  Zn9 Zn 0.99082 0.56176 0.37596 1.00000
  Zn10 Zn 0.53991 0.42813 0.87631 1.00000
  P1 P 0.71397 0.99766 0.11968 1.00000
  P2 P 0.78830 0.99528 0.61828 1.00000
  P3 P 0.28603 0.00234 0.88032 1.00000
  P4 P 0.21170 0.00472 0.38172 1.00000
  P5 P 0.32717 0.79044 0.03282 1.00000
  P6 P 0.15601 0.21003 0.53384 1.00000
  P7 P 0.67283 0.20956 0.96718 1.00000
  P8 P 0.84399 0.78997 0.46616 1.00000
  P9 P 0.63660 0.62649 0.98442 1.00000
  P10 P 0.86459 0.37040 0.47569 1.00000
  P11 P 0.36340 0.37351 0.01558 1.00000
  P12 P 0.13541 0.62960 0.52431 1.00000
  P13 P 0.04685 0.07963 0.15289 1.00000
  P14 P 0.44899 0.92022 0.65378 1.00000
  P15 P 0.95315 0.92037 0.84711 1.00000
  P16 P 0.55101 0.07978 0.34622 1.00000
  P17 P 0.30988 0.44707 0.75218 1.00000
  P18 P 0.69012 0.55293 0.24782 1.00000
  P19 P 0.30702 0.56115 0.26937 1.00000
  P20 P 0.69298 0.43885 0.73063 1.00000
  O1 O 0.67355 0.57308 0.05368 1.00000
  O2 O 0.82188 0.43923 0.53938 1.00000
  O3 O 0.32645 0.42692 0.94632 1.00000
  O4 O 0.17812 0.56077 0.46062 1.00000
  O5 O 0.09236 0.97153 0.19677 1.00000
  O6 O 0.39883 0.03303 0.69274 1.00000
  O7 O 0.90764 0.02847 0.80323 1.00000
  O8 O 0.60117 0.96697 0.30726 1.00000
  O9 O 0.13917 0.82156 0.00666 1.00000
  O10 O 0.35405 0.18119 0.51667 1.00000
  O11 O 0.86083 0.17844 0.99334 1.00000
  O12 O 0.64595 0.81881 0.48333 1.00000
  O13 O 0.65925 0.53824 0.92894 1.00000
  O14 O 0.85611 0.44269 0.41159 1.00000
  O15 O 0.34075 0.46176 0.07106 1.00000
  O16 O 0.14389 0.55731 0.58841 1.00000
  O17 O 0.12899 0.05677 0.08255 1.00000
  O18 O 0.37726 0.93468 0.58240 1.00000
  O19 O 0.87101 0.94323 0.91745 1.00000
  O20 O 0.62274 0.06532 0.41760 1.00000
  O21 O 0.42458 0.68756 0.98289 1.00000
  O22 O 0.07483 0.30547 0.47761 1.00000
  O23 O 0.57542 0.31244 0.01711 1.00000
  O24 O 0.92517 0.69453 0.52239 1.00000
  O25 O 0.78766 0.95165 0.05182 1.00000
  O26 O 0.71061 0.04295 0.55135 1.00000
  O27 O 0.21234 0.04835 0.94818 1.00000
  O28 O 0.28939 0.95705 0.44865 1.00000
  O29 O 0.44140 0.88833 0.02982 1.00000
  O30 O 0.05379 0.10675 0.53064 1.00000
  O31 O 0.55860 0.11167 0.97018 1.00000
  O32 O 0.94621 0.89325 0.46936 1.00000
  O33 O 0.74640 0.72474 0.97001 1.00000
  O34 O 0.75103 0.27279 0.46966 1.00000
  O35 O 0.25360 0.27526 0.02999 1.00000
  O36 O 0.24897 0.72721 0.53034 1.00000
  O37 O 0.18015 0.39202 0.71073 1.00000
  O38 O 0.32474 0.50219 0.20199 1.00000
  O39 O 0.81985 0.60798 0.28927 1.00000
  O40 O 0.67526 0.49781 0.79801 1.00000
  O41 O 0.38295 0.36015 0.80835 1.00000
  O42 O 0.23325 0.69209 0.26657 1.00000
  O43 O 0.61705 0.63985 0.19165 1.00000
  O44 O 0.76675 0.30791 0.73343 1.00000
  O45 O 0.74147 0.89685 0.16984 1.00000
  O46 O 0.76718 0.09457 0.66764 1.00000
  O47 O 0.25853 0.10315 0.83016 1.00000
  O48 O 0.23282 0.90543 0.33236 1.00000
  O49 O 0.52044 0.06347 0.11972 1.00000
  O50 O 0.97770 0.92458 0.61607 1.00000
  O51 O 0.47956 0.93653 0.88028 1.00000
  O52 O 0.02230 0.07542 0.38393 1.00000
  O53 O 0.24666 0.56943 0.77764 1.00000
  O54 O 0.20902 0.49511 0.32124 1.00000
  O55 O 0.75334 0.43057 0.22236 1.00000
  O56 O 0.79098 0.50489 0.67876 1.00000
  O57 O 0.82845 0.09761 0.14189 1.00000
  O58 O 0.66840 0.89823 0.64368 1.00000
  O59 O 0.17155 0.90239 0.85811 1.00000
  O60 O 0.33160 0.10177 0.35632 1.00000
  O61 O 0.32602 0.73474 0.10235 1.00000
  O62 O 0.11913 0.27267 0.60057 1.00000
  O63 O 0.67398 0.26526 0.89765 1.00000
  O64 O 0.88087 0.72733 0.39943 1.00000
  O65 O 0.07959 0.19350 0.18181 1.00000
  O66 O 0.41370 0.80868 0.68726 1.00000
  O67 O 0.92041 0.80650 0.81819 1.00000
  O68 O 0.58630 0.19132 0.31274 1.00000
  O69 O 0.51251 0.54915 0.29797 1.00000
  O70 O 0.48749 0.45085 0.70203 1.00000

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