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Na9Mn3As8O29

Alexandria ALEX

Alex-ID: agm008794838 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na9Mn3As8O29
Alex-ID
agm008794838
Elements
4
Sites
98
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,478.60
ų
Cell a
10.6376
Å
Cell b
10.6376
Å
Cell c
15.4286
Å
α angle
88.51
°
β angle
88.51
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na9Mn3As8O29
Na
18.00 · 18.4%
Mn
6.00 · 6.1%
As
16.00 · 16.3%
O
58.00 · 59.2%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.9421
eV/atom
Corrected total energy
-631.0576
eV
Raw total energy
-580.2396
eV

Electronic Structure

Indirect band gap
1.3266
eV
Direct band gap
1.3284
eV
DOS at Fermi level
-0.0070
Total magnetisation
23.9989
μB

Additional Information

Prototype ID

A3B8C9D29_0_spg165

Decomposition

Na3Mn2(AsO4)3 NaAsO3 Na5As3O10

Computed at

2024-11-07 10:01:42.717137

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: agm008794838).

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 agm008794838
data_agm008794838
_cell_length_a     10.63759
_cell_length_b     10.63759
_cell_length_c     15.42861
_cell_angle_alpha  88.50521
_cell_angle_beta   88.50521
_cell_angle_gamma  57.91774
_cell_volume       1478.59759
_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 0.75640 0.89426 0.44275 1.00000
  Na2 Na 0.10574 0.24360 0.05725 1.00000
  Na3 Na 0.88721 0.36649 0.44382 1.00000
  Na4 Na 0.11279 0.63351 0.55618 1.00000
  Na5 Na 0.65214 0.68141 0.61798 1.00000
  Na6 Na 0.24661 0.65394 0.06010 1.00000
  Na7 Na 0.34786 0.31859 0.38202 1.00000
  Na8 Na 0.34606 0.75339 0.43990 1.00000
  Na9 Na 0.36649 0.88721 0.94382 1.00000
  Na10 Na 0.00000 0.00000 0.00000 1.00000
  Na11 Na 0.65394 0.24661 0.56010 1.00000
  Na12 Na 0.00000 0.00000 0.50000 1.00000
  Na13 Na 0.31859 0.34786 0.88202 1.00000
  Na14 Na 0.75339 0.34606 0.93990 1.00000
  Na15 Na 0.89426 0.75640 0.94275 1.00000
  Na16 Na 0.63351 0.11279 0.05618 1.00000
  Na17 Na 0.68141 0.65214 0.11798 1.00000
  Na18 Na 0.24360 0.10574 0.55725 1.00000
  Mn1 Mn 0.43426 0.56574 0.25000 1.00000
  Mn2 Mn 0.56574 0.43426 0.75000 1.00000
  Mn3 Mn 0.99934 0.43669 0.24999 1.00000
  Mn4 Mn 0.00066 0.56331 0.75001 1.00000
  Mn5 Mn 0.56331 0.00066 0.25001 1.00000
  Mn6 Mn 0.43669 0.99934 0.74999 1.00000
  As1 As 0.90343 0.31814 0.66068 1.00000
  As2 As 0.33388 0.32363 0.64276 1.00000
  As3 As 0.31814 0.90343 0.16068 1.00000
  As4 As 0.09657 0.68186 0.33932 1.00000
  As5 As 0.68566 0.22930 0.34235 1.00000
  As6 As 0.31434 0.77070 0.65765 1.00000
  As7 As 0.67637 0.66612 0.85724 1.00000
  As8 As 0.22246 0.09143 0.33701 1.00000
  As9 As 0.32363 0.33388 0.14276 1.00000
  As10 As 0.77070 0.31434 0.15765 1.00000
  As11 As 0.77754 0.90857 0.66299 1.00000
  As12 As 0.90857 0.77754 0.16299 1.00000
  As13 As 0.66612 0.67637 0.35724 1.00000
  As14 As 0.22930 0.68566 0.84235 1.00000
  As15 As 0.68186 0.09657 0.83932 1.00000
  As16 As 0.09143 0.22246 0.83701 1.00000
  O1 O 0.51810 0.10590 0.83411 1.00000
  O2 O 0.33856 0.73163 0.16541 1.00000
  O3 O 0.07448 0.27156 0.33776 1.00000
  O4 O 0.19547 0.80453 0.75000 1.00000
  O5 O 0.91124 0.61465 0.17034 1.00000
  O6 O 0.19413 0.00575 0.24875 1.00000
  O7 O 0.01228 0.77847 0.43033 1.00000
  O8 O 0.49426 0.30570 0.67573 1.00000
  O9 O 0.80453 0.19547 0.25000 1.00000
  O10 O 0.39750 0.51922 0.83164 1.00000
  O11 O 0.21265 0.00913 0.42972 1.00000
  O12 O 0.99087 0.78735 0.07028 1.00000
  O13 O 0.82328 0.68325 0.82114 1.00000
  O14 O 0.38535 0.08876 0.32966 1.00000
  O15 O 0.77847 0.01228 0.93033 1.00000
  O16 O 0.77893 0.22661 0.43022 1.00000
  O17 O 0.48752 0.18558 0.18459 1.00000
  O18 O 0.10590 0.51810 0.33411 1.00000
  O19 O 0.00575 0.19413 0.74875 1.00000
  O20 O 0.69430 0.50574 0.82427 1.00000
  O21 O 0.27156 0.07448 0.83776 1.00000
  O22 O 0.90251 0.35780 0.14987 1.00000
  O23 O 0.92552 0.72844 0.66224 1.00000
  O24 O 0.22661 0.77893 0.93022 1.00000
  O25 O 0.66415 0.68378 0.96708 1.00000
  O26 O 0.78735 0.99087 0.57028 1.00000
  O27 O 0.35780 0.90251 0.64987 1.00000
  O28 O 0.48078 0.60250 0.66836 1.00000
  O29 O 0.30570 0.49426 0.17573 1.00000
  O30 O 0.99425 0.80587 0.25125 1.00000
  O31 O 0.08876 0.38535 0.82966 1.00000
  O32 O 0.33585 0.31622 0.03292 1.00000
  O33 O 0.73163 0.33856 0.66541 1.00000
  O34 O 0.68378 0.66415 0.46708 1.00000
  O35 O 0.68325 0.82328 0.32114 1.00000
  O36 O 0.60250 0.48078 0.16836 1.00000
  O37 O 0.17672 0.31675 0.17886 1.00000
  O38 O 0.22153 0.98772 0.06967 1.00000
  O39 O 0.22107 0.77339 0.56978 1.00000
  O40 O 0.31675 0.17672 0.67886 1.00000
  O41 O 0.66144 0.26837 0.83459 1.00000
  O42 O 0.77339 0.22107 0.06978 1.00000
  O43 O 0.51922 0.39750 0.33164 1.00000
  O44 O 0.89410 0.48190 0.66589 1.00000
  O45 O 0.00913 0.21265 0.92972 1.00000
  O46 O 0.72844 0.92552 0.16224 1.00000
  O47 O 0.48190 0.89410 0.16589 1.00000
  O48 O 0.18558 0.48752 0.68459 1.00000
  O49 O 0.50574 0.69430 0.32427 1.00000
  O50 O 0.98772 0.22153 0.56967 1.00000
  O51 O 0.51248 0.81442 0.81541 1.00000
  O52 O 0.61465 0.91124 0.67034 1.00000
  O53 O 0.26837 0.66144 0.33459 1.00000
  O54 O 0.31622 0.33585 0.53292 1.00000
  O55 O 0.80587 0.99425 0.75125 1.00000
  O56 O 0.09749 0.64220 0.85013 1.00000
  O57 O 0.81442 0.51248 0.31541 1.00000
  O58 O 0.64220 0.09749 0.35013 1.00000
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