Mn3Co(GeO4)2

Alexandria ALEX

Alex-ID: agm011663155 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mn3Co(GeO4)2

Alex-ID

agm011663155

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

348.24

Å³

Cell a

10.8714

Cell b

5.0760

Cell c

8.0989

α angle

51.19

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn3Co(GeO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-2.0123

eV/atom

Corrected total energy

-223.4106

Raw total energy

-198.3409

Electronic Structure

Indirect band gap

1.1720

Direct band gap

1.1720

DOS at Fermi level

-0.0063

Total magnetisation

36.0000

μB

Additional Information

Prototype ID

AB2C3D8_39_spg14

Decomposition

Mn2GeO4 MnCoGeO4

Computed at

2024-09-23 06:27:06.148394

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: agm011663155).

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 agm011663155
data_agm011663155
_cell_length_a     10.87136
_cell_length_b     5.07597
_cell_length_c     8.09889
_cell_angle_alpha  51.18852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.24472
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.77722 0.75154 0.75609 1.00000
  Mn4 Mn 0.27722 0.24846 0.74391 1.00000
  Mn5 Mn 0.22278 0.24846 0.24391 1.00000
  Mn6 Mn 0.72278 0.75154 0.25609 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.59277 0.30715 0.75961 1.00000
  Ge2 Ge 0.09277 0.69285 0.74039 1.00000
  Ge3 Ge 0.40723 0.69285 0.24039 1.00000
  Ge4 Ge 0.90723 0.30715 0.25961 1.00000
  O1 O 0.59068 0.95976 0.75930 1.00000
  O2 O 0.09068 0.04024 0.74070 1.00000
  O3 O 0.40932 0.04024 0.24070 1.00000
  O4 O 0.90932 0.95976 0.25930 1.00000
  O5 O 0.94427 0.52940 0.74258 1.00000
  O6 O 0.44427 0.47060 0.75742 1.00000
  O7 O 0.05573 0.47060 0.25742 1.00000
  O8 O 0.55573 0.52940 0.24258 1.00000
  O9 O 0.66111 0.25249 0.98018 1.00000
  O10 O 0.16111 0.74751 0.51982 1.00000
  O11 O 0.33744 0.31237 0.46464 1.00000
  O12 O 0.83744 0.68763 0.03536 1.00000
  O13 O 0.33889 0.74751 0.01982 1.00000
  O14 O 0.83889 0.25249 0.48018 1.00000
  O15 O 0.66256 0.68763 0.53536 1.00000
  O16 O 0.16256 0.31237 0.96464 1.00000

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