MgV4(GeO4)4

Alexandria ALEX

Alex-ID: agm005226974 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV4(GeO4)4

Alex-ID

agm005226974

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

250.98

Å³

Cell a

4.5519

Cell b

4.7680

Cell c

11.5645

α angle

90.00

β angle

90.13

γ angle

90.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV4(GeO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.2290

eV/atom

Formation energy

-2.1366

eV/atom

Corrected total energy

-189.2858

Raw total energy

-171.3212

Electronic Structure

Indirect band gap

0.4546

Direct band gap

0.6090

DOS at Fermi level

-0.1375

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB4C4D16_6_spg1

Decomposition

VGeO4 MgGeO3 V2Ge2O7 V3O5

Computed at

2023-05-10 11:17:34.645368

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: agm005226974).

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 agm005226974
data_agm005226974
_cell_length_a     4.55190
_cell_length_b     4.76799
_cell_length_c     11.56451
_cell_angle_alpha  90.00124
_cell_angle_beta   90.12942
_cell_angle_gamma  90.56020
_cell_volume       250.97695
_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 0.49729 0.24327 0.56507 1.00000
  V1 V 0.99077 0.74457 0.43154 1.00000
  V2 V 0.50323 0.75279 0.93420 1.00000
  V3 V 0.50378 0.25308 0.06847 1.00000
  V4 V 0.99733 0.25704 0.56320 1.00000
  Ge1 Ge 0.00492 0.75376 0.17928 1.00000
  Ge2 Ge 0.49626 0.24196 0.31251 1.00000
  Ge3 Ge 0.49530 0.74848 0.69026 1.00000
  Ge4 Ge 0.00198 0.25334 0.82402 1.00000
  O1 O 0.76568 0.08655 0.69233 1.00000
  O2 O 0.73430 0.58697 0.57187 1.00000
  O3 O 0.75225 0.07902 0.93667 1.00000
  O4 O 0.73197 0.08730 0.43490 1.00000
  O5 O 0.73117 0.58447 0.81157 1.00000
  O6 O 0.72589 0.08193 0.18815 1.00000
  O7 O 0.78117 0.57689 0.30377 1.00000
  O8 O 0.75339 0.57960 0.06025 1.00000
  O9 O 0.25334 0.42592 0.93716 1.00000
  O10 O 0.23979 0.41528 0.69455 1.00000
  O11 O 0.27237 0.91994 0.81146 1.00000
  O12 O 0.27994 0.41942 0.18842 1.00000
  O13 O 0.24972 0.90884 0.56916 1.00000
  O14 O 0.25328 0.92484 0.05954 1.00000
  O15 O 0.25894 0.40365 0.43572 1.00000
  O16 O 0.22594 0.92109 0.30258 1.00000

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