Na2Mn3(MoO4)4

Alexandria ALEX

Alex-ID: agm009396503 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2Mn3(MoO4)4

Alex-ID

agm009396503

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,194.04

Å³

Cell a

10.1321

Cell b

10.6304

Cell c

12.6594

α angle

87.27

β angle

102.66

γ angle

115.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Mn3(MoO4)4

6.00 · 8.0%

9.00 · 12.0%

12.00 · 16.0%

48.00 · 64.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1652

eV/atom

Corrected total energy

-620.7957

Raw total energy

-529.5861

Electronic Structure

Indirect band gap

2.6979

Direct band gap

2.6995

DOS at Fermi level

0.0000

Total magnetisation

45.0000

μB

Additional Information

Prototype ID

A2B3C4D16_14_spg1

Decomposition

Na2Mn3(MoO4)4

Computed at

2024-09-28 01:57:27.289275

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: agm009396503).

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 agm009396503
data_agm009396503
_cell_length_a     10.13206
_cell_length_b     10.63038
_cell_length_c     12.65941
_cell_angle_alpha  87.26524
_cell_angle_beta   102.65779
_cell_angle_gamma  115.98851
_cell_volume       1194.03591
_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 0.75226 0.56748 0.19801 1.00000
  Na2 Na 0.99503 0.49511 0.49520 1.00000
  Na3 Na 0.45654 0.46483 0.97730 1.00000
  Na4 Na 0.53724 0.80356 0.25184 1.00000
  Na5 Na 0.03614 0.79301 0.74378 1.00000
  Na6 Na 0.96549 0.20789 0.25795 1.00000
  Mn1 Mn 0.92025 0.60915 0.95948 1.00000
  Mn2 Mn 0.41358 0.60487 0.46414 1.00000
  Mn3 Mn 0.09038 0.39588 0.03740 1.00000
  Mn4 Mn 0.58607 0.39883 0.54075 1.00000
  Mn5 Mn 0.62564 0.97733 0.83283 1.00000
  Mn6 Mn 0.12647 0.98246 0.33118 1.00000
  Mn7 Mn 0.37777 0.02029 0.16996 1.00000
  Mn8 Mn 0.86899 0.01643 0.66834 1.00000
  Mn9 Mn 0.46505 0.19454 0.74767 1.00000
  Mo1 Mo 0.35957 0.33599 0.25851 1.00000
  Mo2 Mo 0.84597 0.32838 0.76041 1.00000
  Mo3 Mo 0.64385 0.66555 0.74282 1.00000
  Mo4 Mo 0.14220 0.66883 0.23816 1.00000
  Mo5 Mo 0.69576 0.26510 0.02382 1.00000
  Mo6 Mo 0.19066 0.26224 0.53267 1.00000
  Mo7 Mo 0.31041 0.73763 0.97417 1.00000
  Mo8 Mo 0.80832 0.73746 0.47298 1.00000
  Mo9 Mo 0.82659 0.87033 0.08895 1.00000
  Mo10 Mo 0.31801 0.86902 0.58294 1.00000
  Mo11 Mo 0.18660 0.12904 0.91044 1.00000
  Mo12 Mo 0.68303 0.13837 0.41950 1.00000
  O1 O 0.66775 0.75857 0.14254 1.00000
  O2 O 0.14383 0.75412 0.61450 1.00000
  O3 O 0.35703 0.22601 0.85937 1.00000
  O4 O 0.85582 0.25495 0.38423 1.00000
  O5 O 0.44150 0.99656 0.69941 1.00000
  O6 O 0.96338 0.99865 0.19469 1.00000
  O7 O 0.55542 0.02170 0.30341 1.00000
  O8 O 0.04085 0.00660 0.80623 1.00000
  O9 O 0.77092 0.95625 0.97500 1.00000
  O10 O 0.27657 0.96073 0.46880 1.00000
  O11 O 0.23076 0.03811 0.02390 1.00000
  O12 O 0.72379 0.03836 0.52868 1.00000
  O13 O 0.89670 0.75161 0.05419 1.00000
  O14 O 0.39937 0.76240 0.54761 1.00000
  O15 O 0.13601 0.25660 0.95428 1.00000
  O16 O 0.60448 0.24390 0.46278 1.00000
  O17 O 0.49557 0.42208 0.17967 1.00000
  O18 O 0.96613 0.41393 0.67413 1.00000
  O19 O 0.51438 0.58030 0.82355 1.00000
  O20 O 0.99333 0.58411 0.30600 1.00000
  O21 O 0.42898 0.41892 0.39579 1.00000
  O22 O 0.92881 0.41884 0.89564 1.00000
  O23 O 0.56848 0.57710 0.60648 1.00000
  O24 O 0.07597 0.58180 0.10232 1.00000
  O25 O 0.31897 0.15208 0.25982 1.00000
  O26 O 0.81578 0.14656 0.76290 1.00000
  O27 O 0.68123 0.84981 0.73981 1.00000
  O28 O 0.18582 0.85396 0.23736 1.00000
  O29 O 0.56538 0.17452 0.10503 1.00000
  O30 O 0.05952 0.17975 0.61529 1.00000
  O31 O 0.43994 0.82526 0.89053 1.00000
  O32 O 0.93111 0.81833 0.38279 1.00000
  O33 O 0.62692 0.17294 0.88893 1.00000
  O34 O 0.12537 0.16107 0.40552 1.00000
  O35 O 0.37627 0.83631 0.10318 1.00000
  O36 O 0.87701 0.83999 0.60034 1.00000
  O37 O 0.71550 0.44339 0.01696 1.00000
  O38 O 0.21165 0.43800 0.50817 1.00000
  O39 O 0.29294 0.56205 0.99547 1.00000
  O40 O 0.78880 0.56098 0.49407 1.00000
  O41 O 0.66935 0.33932 0.70104 1.00000
  O42 O 0.19125 0.35175 0.19426 1.00000
  O43 O 0.30419 0.64800 0.31077 1.00000
  O44 O 0.81348 0.64996 0.80551 1.00000
  O45 O 0.87352 0.26892 0.08921 1.00000
  O46 O 0.37068 0.26549 0.60349 1.00000
  O47 O 0.13071 0.73013 0.90705 1.00000
  O48 O 0.62584 0.72533 0.40917 1.00000

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