Na6Mn3Ga3(SO6)4

Alexandria ALEX

Alex-ID: agm010650834 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na6Mn3Ga3(SO6)4

Alex-ID

agm010650834

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,191.15

Å³

Cell a

10.8025

Cell b

11.4379

Cell c

11.9487

α angle

103.46

β angle

116.61

γ angle

102.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6Mn3Ga3(SO6)4

12.00 · 15.0%

6.00 · 7.5%

8.00 · 10.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.1642

eV/atom

Formation energy

-2.0651

eV/atom

Corrected total energy

-525.2395

Raw total energy

-476.1368

Electronic Structure

Indirect band gap

0.7516

Direct band gap

0.7518

DOS at Fermi level

-0.5403

Total magnetisation

23.9174

μB

Additional Information

Prototype ID

A3B3C4D6E24_3_spg1

Decomposition

Mn2O3 Na6Mn(SO4)4 Ga2O3 NaMn8O16 MnSO4

Computed at

2024-07-05 19:54:11.302941

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: agm010650834).

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 agm010650834
data_agm010650834
_cell_length_a     10.80247
_cell_length_b     11.43794
_cell_length_c     11.94866
_cell_angle_alpha  103.45987
_cell_angle_beta   116.61161
_cell_angle_gamma  102.70320
_cell_volume       1191.14974
_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 0.71634 0.11117 0.46146 1.00000
  Na2 Na 0.51971 0.59861 0.84999 1.00000
  Na3 Na 0.85962 0.74200 0.54182 1.00000
  Na4 Na 0.04434 0.53939 0.70377 1.00000
  Na5 Na 0.95168 0.83373 0.85815 1.00000
  Na6 Na 0.89790 0.93415 0.17515 1.00000
  Na7 Na 0.08355 0.73741 0.38679 1.00000
  Na8 Na 0.29523 0.17360 0.11308 1.00000
  Na9 Na 0.35969 0.18781 0.41580 1.00000
  Na10 Na 0.58102 0.15705 0.09310 1.00000
  Na11 Na 0.12476 0.46496 0.09893 1.00000
  Na12 Na 0.44539 0.15983 0.74741 1.00000
  Mn1 Mn 0.04686 0.10898 0.81009 1.00000
  Mn2 Mn 0.46687 0.89223 0.73610 1.00000
  Mn3 Mn 0.64026 0.67712 0.16642 1.00000
  Mn4 Mn 0.15213 0.74827 0.15492 1.00000
  Mn5 Mn 0.60785 0.42625 0.67350 1.00000
  Mn6 Mn 0.95758 0.34899 0.42087 1.00000
  Ga1 Ga 0.84742 0.63964 0.02365 1.00000
  Ga2 Ga 0.64110 0.33286 0.40283 1.00000
  Ga3 Ga 0.25635 0.32313 0.63815 1.00000
  Ga4 Ga 0.80875 0.11172 0.90393 1.00000
  Ga5 Ga 0.48507 0.73031 0.33723 1.00000
  Ga6 Ga 0.20985 0.89214 0.81166 1.00000
  S1 S 0.40683 0.94285 0.45787 1.00000
  S2 S 0.79908 0.50138 0.31162 1.00000
  S3 S 0.05893 0.22647 0.21221 1.00000
  S4 S 0.37193 0.36758 0.95108 1.00000
  S5 S 0.01273 0.03405 0.50818 1.00000
  S6 S 0.57979 0.68611 0.61389 1.00000
  S7 S 0.88772 0.31613 0.79250 1.00000
  S8 S 0.50277 0.85533 0.00869 1.00000
  O1 O 0.84102 0.34514 0.49661 1.00000
  O2 O 0.68492 0.48799 0.35058 1.00000
  O3 O 0.70591 0.51802 0.85820 1.00000
  O4 O 0.73268 0.71482 0.07376 1.00000
  O5 O 0.89450 0.16293 0.09999 1.00000
  O6 O 0.91706 0.03246 0.86148 1.00000
  O7 O 0.13165 0.40655 0.58743 1.00000
  O8 O 0.33820 0.41180 0.83276 1.00000
  O9 O 0.05590 0.74650 0.73789 1.00000
  O10 O 0.17871 0.03484 0.89234 1.00000
  O11 O 0.53044 0.91254 0.44175 1.00000
  O12 O 0.64889 0.73446 0.33140 1.00000
  O13 O 0.34626 0.85068 0.50742 1.00000
  O14 O 0.95088 0.58164 0.43167 1.00000
  O15 O 0.15029 0.28872 0.16538 1.00000
  O16 O 0.22664 0.29594 0.93440 1.00000
  O17 O 0.10666 0.12558 0.25672 1.00000
  O18 O 0.28358 0.92662 0.32191 1.00000
  O19 O 0.76432 0.56254 0.21025 1.00000
  O20 O 0.45138 0.48733 0.07308 1.00000
  O21 O 0.79927 0.36901 0.25237 1.00000
  O22 O 0.06997 0.32726 0.32535 1.00000
  O23 O 0.47125 0.07715 0.55079 1.00000
  O24 O 0.45779 0.28371 0.95292 1.00000
  O25 O 0.17015 0.13886 0.60056 1.00000
  O26 O 0.41708 0.31343 0.63474 1.00000
  O27 O 0.87844 0.28856 0.90828 1.00000
  O28 O 0.61443 0.06399 0.84631 1.00000
  O29 O 0.01168 0.61531 0.15325 1.00000
  O30 O 0.99283 0.79105 0.04763 1.00000
  O31 O 0.55206 0.38017 0.49431 1.00000
  O32 O 0.52175 0.18281 0.26230 1.00000
  O33 O 0.47680 0.65604 0.46558 1.00000
  O34 O 0.29727 0.67293 0.19836 1.00000
  O35 O 0.31659 0.94072 0.73348 1.00000
  O36 O 0.38321 0.90805 0.99476 1.00000
  O37 O 0.01598 0.92354 0.41840 1.00000
  O38 O 0.72853 0.69094 0.64399 1.00000
  O39 O 0.00826 0.44163 0.85231 1.00000
  O40 O 0.48819 0.75280 0.06632 1.00000
  O41 O 0.91618 0.20581 0.72243 1.00000
  O42 O 0.97177 0.99227 0.60155 1.00000
  O43 O 0.59936 0.81779 0.69767 1.00000
  O44 O 0.47180 0.78930 0.86813 1.00000
  O45 O 0.50794 0.58647 0.64801 1.00000
  O46 O 0.74228 0.31102 0.68949 1.00000
  O47 O 0.91064 0.09025 0.42951 1.00000
  O48 O 0.64952 0.96079 0.09534 1.00000

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