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Mg3Ni(GeO4)2

Alexandria ALEX

Alex-ID: agm011659482 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mg3Ni(GeO4)2
Alex-ID
agm011659482
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
314.49
ų
Cell a
4.9617
Å
Cell b
10.4399
Å
Cell c
7.8426
Å
α angle
90.00
°
β angle
129.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ni(GeO4)2
Mg
6.00 · 21.4%
Ni
2.00 · 7.1%
Ge
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.4232
eV/atom
Corrected total energy
-186.7870
eV
Raw total energy
-171.2224
eV

Electronic Structure

Indirect band gap
2.9332
eV
Direct band gap
2.9332
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9992
μB

Additional Information

Prototype ID

AB2C3D8_39_spg14

Decomposition

Mg2GeO4 MgNiGeO4

Computed at

2024-12-23 05:38:46

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: agm011659482).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011659482
data_agm011659482
_cell_length_a     4.96171
_cell_length_b     10.43986
_cell_length_c     7.84260
_cell_angle_alpha  90.00000
_cell_angle_beta   129.27318
_cell_angle_gamma  90.00000
_cell_volume       314.48786
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.76046 0.77519 0.75261 1.00000
  Mg4 Mg 0.23954 0.27519 0.74739 1.00000
  Mg5 Mg 0.23954 0.22481 0.24739 1.00000
  Mg6 Mg 0.76046 0.72481 0.25261 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.31701 0.59369 0.75233 1.00000
  Ge2 Ge 0.68299 0.09369 0.74767 1.00000
  Ge3 Ge 0.68299 0.40631 0.24767 1.00000
  Ge4 Ge 0.31701 0.90631 0.25233 1.00000
  O1 O 0.96053 0.59299 0.74949 1.00000
  O2 O 0.03947 0.09299 0.75051 1.00000
  O3 O 0.03947 0.40701 0.25051 1.00000
  O4 O 0.96053 0.90701 0.24949 1.00000
  O5 O 0.51996 0.93914 0.74904 1.00000
  O6 O 0.48004 0.43914 0.75096 1.00000
  O7 O 0.48004 0.06086 0.25096 1.00000
  O8 O 0.51996 0.56086 0.24904 1.00000
  O9 O 0.71622 0.66455 0.98099 1.00000
  O10 O 0.28378 0.16455 0.51901 1.00000
  O11 O 0.74377 0.33645 0.47762 1.00000
  O12 O 0.25623 0.83645 0.02238 1.00000
  O13 O 0.28378 0.33545 0.01901 1.00000
  O14 O 0.71622 0.83545 0.48099 1.00000
  O15 O 0.25623 0.66355 0.52238 1.00000
  O16 O 0.74377 0.16355 0.97762 1.00000
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