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HEAS Data Platform · Materials Science Database

Na7As11O31

Alexandria ALEX

Alex-ID: agm005249563 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na7As11O31
Alex-ID
agm005249563
Elements
3
Sites
147
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,852.77
ų
Cell a
11.3689
Å
Cell b
11.3919
Å
Cell c
16.4883
Å
α angle
89.66
°
β angle
89.91
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7As11O31
Na
21.00 · 14.3%
As
33.00 · 22.4%
O
93.00 · 63.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8290
eV/atom
Corrected total energy
-911.4144
eV
Raw total energy
-846.1014
eV

Electronic Structure

Indirect band gap
2.2516
eV
Direct band gap
2.2516
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B11C31_0_spg1

Decomposition

Na7As11O31

Computed at

2023-05-04 04:40:40.064033

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: agm005249563).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005249563
data_agm005249563
_cell_length_a     11.36891
_cell_length_b     11.39189
_cell_length_c     16.48831
_cell_angle_alpha  89.66446
_cell_angle_beta   89.90560
_cell_angle_gamma  60.18515
_cell_volume       1852.76825
_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 0.77801 0.44897 0.66692 1.00000
  Na2 Na 0.76669 0.46389 0.33416 1.00000
  Na3 Na 0.77094 0.45663 0.00233 1.00000
  Na4 Na 0.46027 0.76825 0.66933 1.00000
  Na5 Na 0.97329 0.00763 0.65988 1.00000
  Na6 Na 0.44837 0.77948 0.33644 1.00000
  Na7 Na 0.45144 0.77539 0.99937 1.00000
  Na8 Na 0.01384 0.97089 0.32872 1.00000
  Na9 Na 0.77830 0.76898 0.66950 1.00000
  Na10 Na 0.76882 0.77883 0.33616 1.00000
  Na11 Na 0.77070 0.77604 0.00263 1.00000
  Na12 Na 0.22568 0.23100 0.99866 1.00000
  Na13 Na 0.23464 0.22310 0.66553 1.00000
  Na14 Na 0.23733 0.21814 0.33174 1.00000
  Na15 Na 0.01024 0.97002 0.99226 1.00000
  Na16 Na 0.54921 0.21992 0.99545 1.00000
  Na17 Na 0.54063 0.21848 0.33135 1.00000
  Na18 Na 0.54731 0.21796 0.66704 1.00000
  Na19 Na 0.22168 0.54224 0.99931 1.00000
  Na20 Na 0.22419 0.54482 0.66190 1.00000
  Na21 Na 0.22219 0.55288 0.33062 1.00000
  As1 As 0.51518 0.48698 0.83375 1.00000
  As2 As 0.48858 0.51436 0.50088 1.00000
  As3 As 0.49282 0.50883 0.16659 1.00000
  As4 As 0.01816 0.25938 0.50802 1.00000
  As5 As 0.00078 0.24844 0.83353 1.00000
  As6 As 0.02088 0.25429 0.17506 1.00000
  As7 As 0.26151 0.71593 0.83974 1.00000
  As8 As 0.24154 0.75854 0.50244 1.00000
  As9 As 0.24591 0.75264 0.16497 1.00000
  As10 As 0.67366 0.66009 0.83978 1.00000
  As11 As 0.66210 0.67244 0.50686 1.00000
  As12 As 0.66402 0.66924 0.17290 1.00000
  As13 As 0.00781 0.49296 0.82922 1.00000
  As14 As 0.99371 0.51366 0.50024 1.00000
  As15 As 0.99606 0.50885 0.16693 1.00000
  As16 As 0.25960 0.01688 0.84075 1.00000
  As17 As 0.24925 0.00023 0.50111 1.00000
  As18 As 0.25252 0.99544 0.16479 1.00000
  As19 As 0.49431 0.00720 0.49641 1.00000
  As20 As 0.51444 0.99199 0.83351 1.00000
  As21 As 0.49726 0.00364 0.16210 1.00000
  As22 As 0.75990 0.99431 0.83382 1.00000
  As23 As 0.74609 0.00032 0.49851 1.00000
  As24 As 0.75013 0.99560 0.16554 1.00000
  As25 As 0.33945 0.32810 0.82641 1.00000
  As26 As 0.32872 0.33969 0.49317 1.00000
  As27 As 0.33164 0.33547 0.15976 1.00000
  As28 As 0.75938 0.23990 0.83494 1.00000
  As29 As 0.71763 0.26070 0.50691 1.00000
  As30 As 0.72236 0.25480 0.17530 1.00000
  As31 As 0.00101 0.74416 0.83158 1.00000
  As32 As 0.99593 0.75865 0.50088 1.00000
  As33 As 0.99917 0.75313 0.16542 1.00000
  O1 O 0.91168 0.18527 0.76937 1.00000
  O2 O 0.65975 0.39903 0.76784 1.00000
  O3 O 0.64593 0.40419 0.10465 1.00000
  O4 O 0.64149 0.41036 0.43734 1.00000
  O5 O 0.85133 0.30430 0.89751 1.00000
  O6 O 0.85112 0.29322 0.53725 1.00000
  O7 O 0.85362 0.29082 0.20608 1.00000
  O8 O 0.41063 0.63977 0.77026 1.00000
  O9 O 0.40000 0.65958 0.43529 1.00000
  O10 O 0.40477 0.65301 0.09926 1.00000
  O11 O 0.95119 0.39930 0.76443 1.00000
  O12 O 0.94579 0.40862 0.43742 1.00000
  O13 O 0.94908 0.40358 0.10426 1.00000
  O14 O 0.58596 0.59055 0.55757 1.00000
  O15 O 0.59231 0.58333 0.89045 1.00000
  O16 O 0.58788 0.58721 0.22350 1.00000
  O17 O 0.66357 0.66933 0.40541 1.00000
  O18 O 0.66958 0.66247 0.73836 1.00000
  O19 O 0.66567 0.66582 0.07149 1.00000
  O20 O 0.29476 0.84913 0.86913 1.00000
  O21 O 0.30688 0.84986 0.56492 1.00000
  O22 O 0.18518 0.91201 0.43746 1.00000
  O23 O 0.30995 0.84453 0.22736 1.00000
  O24 O 0.18936 0.90663 0.09982 1.00000
  O25 O 0.83187 0.58080 0.88759 1.00000
  O26 O 0.82212 0.58682 0.22319 1.00000
  O27 O 0.81999 0.59035 0.55689 1.00000
  O28 O 0.59172 0.81752 0.88951 1.00000
  O29 O 0.58308 0.83035 0.55405 1.00000
  O30 O 0.58535 0.82681 0.22030 1.00000
  O31 O 0.95221 0.64301 0.76335 1.00000
  O32 O 0.93810 0.65828 0.43390 1.00000
  O33 O 0.94134 0.65234 0.09943 1.00000
  O34 O 0.10641 0.09613 0.90186 1.00000
  O35 O 0.09843 0.10560 0.56941 1.00000
  O36 O 0.10168 0.09891 0.23455 1.00000
  O37 O 0.40820 0.94676 0.77005 1.00000
  O38 O 0.40274 0.94852 0.09628 1.00000
  O39 O 0.39885 0.95320 0.43129 1.00000
  O40 O 0.36463 0.04871 0.90619 1.00000
  O41 O 0.34644 0.06279 0.56276 1.00000
  O42 O 0.34879 0.05808 0.22790 1.00000
  O43 O 0.15913 0.14182 0.76757 1.00000
  O44 O 0.14104 0.15918 0.43449 1.00000
  O45 O 0.14347 0.15549 0.10051 1.00000
  O46 O 0.85149 0.83658 0.89509 1.00000
  O47 O 0.83852 0.85019 0.56198 1.00000
  O48 O 0.84306 0.84425 0.22786 1.00000
  O49 O 0.65772 0.93835 0.76667 1.00000
  O50 O 0.64680 0.94917 0.09669 1.00000
  O51 O 0.64310 0.95369 0.42983 1.00000
  O52 O 0.60366 0.04698 0.90001 1.00000
  O53 O 0.58717 0.06294 0.56140 1.00000
  O54 O 0.59056 0.05816 0.22828 1.00000
  O55 O 0.91258 0.89838 0.76840 1.00000
  O56 O 0.89953 0.91242 0.43541 1.00000
  O57 O 0.90249 0.90733 0.10108 1.00000
  O58 O 0.06438 0.34413 0.89547 1.00000
  O59 O 0.05146 0.36316 0.57312 1.00000
  O60 O 0.05460 0.35813 0.23994 1.00000
  O61 O 0.41791 0.16963 0.77870 1.00000
  O62 O 0.40554 0.18500 0.44050 1.00000
  O63 O 0.40892 0.18069 0.10717 1.00000
  O64 O 0.69752 0.14892 0.77157 1.00000
  O65 O 0.69662 0.16009 0.43278 1.00000
  O66 O 0.69975 0.15544 0.10081 1.00000
  O67 O 0.33639 0.32932 0.92772 1.00000
  O68 O 0.81696 0.08756 0.89992 1.00000
  O69 O 0.78936 0.10646 0.56774 1.00000
  O70 O 0.33240 0.33414 0.59446 1.00000
  O71 O 0.33196 0.33332 0.26109 1.00000
  O72 O 0.79634 0.09965 0.23519 1.00000
  O73 O 0.18433 0.40526 0.77337 1.00000
  O74 O 0.16954 0.41837 0.44546 1.00000
  O75 O 0.17285 0.41309 0.11142 1.00000
  O76 O 0.41901 0.40774 0.77824 1.00000
  O77 O 0.40870 0.41908 0.44516 1.00000
  O78 O 0.41265 0.41346 0.11133 1.00000
  O79 O 0.06463 0.58470 0.89441 1.00000
  O80 O 0.04952 0.60198 0.56689 1.00000
  O81 O 0.05341 0.59698 0.23227 1.00000
  O82 O 0.60308 0.34177 0.90045 1.00000
  O83 O 0.58110 0.36297 0.57267 1.00000
  O84 O 0.58447 0.35834 0.23998 1.00000
  O85 O 0.15992 0.69499 0.76597 1.00000
  O86 O 0.14993 0.69747 0.43867 1.00000
  O87 O 0.15282 0.69218 0.10231 1.00000
  O88 O 0.36458 0.57878 0.90562 1.00000
  O89 O 0.34703 0.59699 0.23189 1.00000
  O90 O 0.34420 0.60144 0.56778 1.00000
  O91 O 0.10800 0.78710 0.90065 1.00000
  O92 O 0.09532 0.80762 0.23069 1.00000
  O93 O 0.08976 0.81501 0.56725 1.00000
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