Mn10VSn(BO5)4

Alexandria ALEX

Alex-ID: agm010698529 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Mn10VSn(BO5)4

Alex-ID

agm010698529

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

780.31

Å³

Cell a

10.1697

Cell b

10.1697

Cell c

16.0533

α angle

54.81

β angle

54.81

γ angle

36.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn10VSn(BO5)4

20.00 · 27.8%

2.00 · 2.8%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.1876

eV/atom

Formation energy

-2.1374

eV/atom

Corrected total energy

-615.2731

Raw total energy

-550.2005

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0216

DOS at Fermi level

5.4507

Total magnetisation

-15.9653

μB

Additional Information

Prototype ID

ABC4D10E20_0_spg2

Decomposition

Mn5VO8 Mn3(BO3)2 Mn5Sn(BO5)2 MnV2O4

Computed at

2024-10-12 09:18:49.985344

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: agm010698529).

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 agm010698529
data_agm010698529
_cell_length_a     10.16969
_cell_length_b     10.16969
_cell_length_c     16.05332
_cell_angle_alpha  54.80654
_cell_angle_beta   54.80654
_cell_angle_gamma  36.23234
_cell_volume       780.30978
_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
  Mn1 Mn 0.89228 0.38606 0.72044 1.00000
  Mn2 Mn 0.10772 0.61394 0.27956 1.00000
  Mn3 Mn 0.74844 0.74844 0.49923 1.00000
  Mn4 Mn 0.25156 0.25156 0.50077 1.00000
  Mn5 Mn 0.76121 0.23879 0.00000 1.00000
  Mn6 Mn 0.23879 0.76121 0.00000 1.00000
  Mn7 Mn 0.24910 0.75090 0.50000 1.00000
  Mn8 Mn 0.75090 0.24910 0.50000 1.00000
  Mn9 Mn 0.10256 0.61258 0.77650 1.00000
  Mn10 Mn 0.89744 0.38742 0.22350 1.00000
  Mn11 Mn 0.24237 0.24237 0.00082 1.00000
  Mn12 Mn 0.75763 0.75763 0.99918 1.00000
  Mn13 Mn 0.38606 0.89228 0.72044 1.00000
  Mn14 Mn 0.61394 0.10772 0.27956 1.00000
  Mn15 Mn 0.38742 0.89744 0.22350 1.00000
  Mn16 Mn 0.61258 0.10256 0.77650 1.00000
  Mn17 Mn 0.93487 0.93487 0.88600 1.00000
  Mn18 Mn 0.06513 0.06513 0.11400 1.00000
  Mn19 Mn 0.67752 0.67752 0.38619 1.00000
  Mn20 Mn 0.32248 0.32248 0.61381 1.00000
  V1 V 0.17830 0.17830 0.38817 1.00000
  V2 V 0.82170 0.82170 0.61183 1.00000
  Sn1 Sn 0.43765 0.43765 0.88462 1.00000
  Sn2 Sn 0.56235 0.56235 0.11538 1.00000
  B1 B 0.68092 0.68092 0.86142 1.00000
  B2 B 0.31908 0.31908 0.13858 1.00000
  B3 B 0.54468 0.54468 0.63910 1.00000
  B4 B 0.45532 0.45532 0.36090 1.00000
  B5 B 0.18084 0.18084 0.85834 1.00000
  B6 B 0.81916 0.81916 0.14166 1.00000
  B7 B 0.04365 0.04365 0.64020 1.00000
  B8 B 0.95635 0.95635 0.35980 1.00000
  O1 O 0.10861 0.59198 0.91890 1.00000
  O2 O 0.89139 0.40802 0.08110 1.00000
  O3 O 0.80551 0.80551 0.23667 1.00000
  O4 O 0.19449 0.19449 0.76333 1.00000
  O5 O 0.11367 0.11367 0.64407 1.00000
  O6 O 0.88633 0.88633 0.35593 1.00000
  O7 O 0.09399 0.09399 0.95350 1.00000
  O8 O 0.90601 0.90601 0.04650 1.00000
  O9 O 0.76732 0.26070 0.86656 1.00000
  O10 O 0.23268 0.73930 0.13344 1.00000
  O11 O 0.05669 0.05669 0.54474 1.00000
  O12 O 0.94331 0.94331 0.45526 1.00000
  O13 O 0.47299 0.98823 0.42191 1.00000
  O14 O 0.52701 0.01177 0.57809 1.00000
  O15 O 0.30607 0.30607 0.23283 1.00000
  O16 O 0.69393 0.69393 0.76717 1.00000
  O17 O 0.95911 0.95911 0.73464 1.00000
  O18 O 0.04089 0.04089 0.26536 1.00000
  O19 O 0.61231 0.61231 0.64633 1.00000
  O20 O 0.38769 0.38769 0.35367 1.00000
  O21 O 0.74953 0.74953 0.86670 1.00000
  O22 O 0.25047 0.25047 0.13330 1.00000
  O23 O 0.37018 0.88635 0.35974 1.00000
  O24 O 0.62982 0.11365 0.64026 1.00000
  O25 O 0.11365 0.62982 0.64026 1.00000
  O26 O 0.88635 0.37018 0.35974 1.00000
  O27 O 0.01177 0.52701 0.57809 1.00000
  O28 O 0.98823 0.47299 0.42191 1.00000
  O29 O 0.55543 0.55543 0.54604 1.00000
  O30 O 0.44457 0.44457 0.45396 1.00000
  O31 O 0.59243 0.59243 0.95623 1.00000
  O32 O 0.40757 0.40757 0.04377 1.00000
  O33 O 0.26070 0.76732 0.86656 1.00000
  O34 O 0.73930 0.23268 0.13344 1.00000
  O35 O 0.25089 0.25089 0.86089 1.00000
  O36 O 0.74911 0.74911 0.13911 1.00000
  O37 O 0.59198 0.10861 0.91890 1.00000
  O38 O 0.40802 0.89139 0.08110 1.00000
  O39 O 0.45919 0.45919 0.73509 1.00000
  O40 O 0.54081 0.54081 0.26491 1.00000

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