Mg10VGe(BO5)4

Alexandria ALEX

Alex-ID: agm010698366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Mg10VGe(BO5)4

Alex-ID

agm010698366

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

700.13

Å³

Cell a

9.7951

Cell b

9.7951

Cell c

15.4987

α angle

55.12

β angle

124.88

γ angle

143.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg10VGe(BO5)4

20.00 · 27.8%

2.00 · 2.8%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9504

eV/atom

Corrected total energy

-523.5422

Raw total energy

-492.0867

Electronic Structure

Indirect band gap

1.9659

Direct band gap

1.9717

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABC4D10E20_0_spg2

Decomposition

Mg14Ge5O24 Mg3(BO3)2 MgO MgVO3

Computed at

2024-12-30 22:43:06

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: agm010698366).

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 agm010698366
data_agm010698366
_cell_length_a     9.79507
_cell_length_b     9.79507
_cell_length_c     15.49866
_cell_angle_alpha  55.11795
_cell_angle_beta   124.88205
_cell_angle_gamma  143.88664
_cell_volume       700.13264
_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
  Mg1 Mg 0.88900 0.60595 0.28061 1.00000
  Mg2 Mg 0.11100 0.39405 0.71939 1.00000
  Mg3 Mg 0.75294 0.24706 0.50130 1.00000
  Mg4 Mg 0.24706 0.75294 0.49870 1.00000
  Mg5 Mg 0.75107 0.75107 0.00000 1.00000
  Mg6 Mg 0.24893 0.24893 0.00000 1.00000
  Mg7 Mg 0.75192 0.75192 0.50000 1.00000
  Mg8 Mg 0.24808 0.24808 0.50000 1.00000
  Mg9 Mg 0.60807 0.88804 0.21893 1.00000
  Mg10 Mg 0.39193 0.11196 0.78107 1.00000
  Mg11 Mg 0.75721 0.24279 0.00297 1.00000
  Mg12 Mg 0.24279 0.75721 0.99703 1.00000
  Mg13 Mg 0.39405 0.11100 0.28061 1.00000
  Mg14 Mg 0.60595 0.88900 0.71939 1.00000
  Mg15 Mg 0.88804 0.60807 0.78107 1.00000
  Mg16 Mg 0.11196 0.39193 0.21893 1.00000
  Mg17 Mg 0.17691 0.82309 0.11897 1.00000
  Mg18 Mg 0.82309 0.17691 0.88103 1.00000
  Mg19 Mg 0.93938 0.06062 0.61861 1.00000
  Mg20 Mg 0.06062 0.93938 0.38139 1.00000
  V1 V 0.43726 0.56274 0.61387 1.00000
  V2 V 0.56274 0.43726 0.38613 1.00000
  Ge1 Ge 0.67770 0.32230 0.11341 1.00000
  Ge2 Ge 0.32230 0.67770 0.88659 1.00000
  B1 B 0.45091 0.54909 0.13810 1.00000
  B2 B 0.54909 0.45091 0.86190 1.00000
  B3 B 0.81694 0.18306 0.35967 1.00000
  B4 B 0.18306 0.81694 0.64033 1.00000
  B5 B 0.96124 0.03876 0.14082 1.00000
  B6 B 0.03876 0.96124 0.85918 1.00000
  B7 B 0.31634 0.68366 0.36020 1.00000
  B8 B 0.68366 0.31634 0.63980 1.00000
  O1 O 0.49882 0.04056 0.07756 1.00000
  O2 O 0.50118 0.95944 0.92244 1.00000
  O3 O 0.95177 0.04823 0.76349 1.00000
  O4 O 0.04823 0.95177 0.23651 1.00000
  O5 O 0.24038 0.75962 0.35682 1.00000
  O6 O 0.75962 0.24038 0.64318 1.00000
  O7 O 0.94842 0.05158 0.04267 1.00000
  O8 O 0.05158 0.94842 0.95733 1.00000
  O9 O 0.85297 0.59918 0.14237 1.00000
  O10 O 0.14703 0.40082 0.85763 1.00000
  O11 O 0.40340 0.59660 0.45947 1.00000
  O12 O 0.59660 0.40340 0.54053 1.00000
  O13 O 0.58386 0.88817 0.57745 1.00000
  O14 O 0.41614 0.11183 0.42255 1.00000
  O15 O 0.46216 0.53784 0.76405 1.00000
  O16 O 0.53784 0.46216 0.23595 1.00000
  O17 O 0.30848 0.69152 0.26557 1.00000
  O18 O 0.69152 0.30848 0.73443 1.00000
  O19 O 0.74279 0.25721 0.35907 1.00000
  O20 O 0.25721 0.74279 0.64093 1.00000
  O21 O 0.37747 0.62253 0.13891 1.00000
  O22 O 0.62253 0.37747 0.86109 1.00000
  O23 O 0.75044 0.71849 0.64271 1.00000
  O24 O 0.24956 0.28151 0.35729 1.00000
  O25 O 0.71849 0.75044 0.35729 1.00000
  O26 O 0.28151 0.24956 0.64271 1.00000
  O27 O 0.88817 0.58386 0.42255 1.00000
  O28 O 0.11183 0.41614 0.57745 1.00000
  O29 O 0.90418 0.09582 0.45364 1.00000
  O30 O 0.09582 0.90418 0.54636 1.00000
  O31 O 0.44246 0.55754 0.04184 1.00000
  O32 O 0.55754 0.44246 0.95816 1.00000
  O33 O 0.40082 0.14703 0.14237 1.00000
  O34 O 0.59918 0.85297 0.85763 1.00000
  O35 O 0.88886 0.11114 0.14559 1.00000
  O36 O 0.11114 0.88886 0.85441 1.00000
  O37 O 0.95944 0.50118 0.07756 1.00000
  O38 O 0.04056 0.49882 0.92244 1.00000
  O39 O 0.80356 0.19644 0.25954 1.00000
  O40 O 0.19644 0.80356 0.74046 1.00000

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