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MnNi3(GeO4)2

Alexandria ALEX

Alex-ID: agm011668136 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
MnNi3(GeO4)2
Alex-ID
agm011668136
Elements
4
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
320.45
ų
Cell a
4.9659
Å
Cell b
6.1185
Å
Cell c
10.5466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi3(GeO4)2
Mn
2.00 · 7.1%
Ni
6.00 · 21.4%
Ge
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.6277
eV/atom
Corrected total energy
-196.4187
eV
Raw total energy
-168.8364
eV

Electronic Structure

Indirect band gap
1.5820
eV
Direct band gap
1.6306
eV
DOS at Fermi level
0.0000
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

AB2C3D8_817_spg26

Decomposition

Ni2GeO4 Mn2GeO4

Computed at

2025-01-01 01:29:23

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: agm011668136).

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 agm011668136
data_agm011668136
_cell_length_a     4.96589
_cell_length_b     6.11850
_cell_length_c     10.54664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.44690
_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 0.23932 0.00000 0.77554 1.00000
  Mn2 Mn 0.76068 0.00000 0.27554 1.00000
  Ni1 Ni 0.25215 0.50000 0.22770 1.00000
  Ni2 Ni 0.74785 0.50000 0.72770 1.00000
  Ni3 Ni 0.25472 0.25234 0.50043 1.00000
  Ni4 Ni 0.74528 0.74766 0.00043 1.00000
  Ni5 Ni 0.25472 0.74766 0.50043 1.00000
  Ni6 Ni 0.74528 0.25234 0.00043 1.00000
  Ge1 Ge 0.68714 0.00000 0.59255 1.00000
  Ge2 Ge 0.31286 0.00000 0.09255 1.00000
  Ge3 Ge 0.82004 0.50000 0.40971 1.00000
  Ge4 Ge 0.17996 0.50000 0.90971 1.00000
  O1 O 0.52442 0.23385 0.65991 1.00000
  O2 O 0.47558 0.76615 0.15991 1.00000
  O3 O 0.99499 0.72399 0.33822 1.00000
  O4 O 0.00501 0.27601 0.83822 1.00000
  O5 O 0.99499 0.27601 0.33822 1.00000
  O6 O 0.00501 0.72399 0.83822 1.00000
  O7 O 0.52442 0.76615 0.65991 1.00000
  O8 O 0.47558 0.23385 0.15991 1.00000
  O9 O 0.04047 0.00000 0.58698 1.00000
  O10 O 0.95953 0.00000 0.08698 1.00000
  O11 O 0.46585 0.50000 0.40643 1.00000
  O12 O 0.53415 0.50000 0.90643 1.00000
  O13 O 0.48587 0.00000 0.94162 1.00000
  O14 O 0.51413 0.00000 0.44162 1.00000
  O15 O 0.01481 0.50000 0.06278 1.00000
  O16 O 0.98519 0.50000 0.56278 1.00000
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