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Mn3Ge(PO4)6

Alexandria ALEX

Alex-ID: agm021005463 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mn3Ge(PO4)6
Alex-ID
agm021005463
Elements
4
Sites
34
Space group
R3 (#146)
Crystal system
trigonal
Volume
425.27
ų
Cell a
8.6736
Å
Cell b
8.6736
Å
Cell c
8.6736
Å
α angle
56.61
°
β angle
56.61
°
γ angle
56.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ge(PO4)6
Mn
3.00 · 8.8%
Ge
1.00 · 2.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-2.2447
eV/atom
Corrected total energy
-259.9036
eV
Raw total energy
-238.0061
eV

Electronic Structure

Indirect band gap
0.0250
eV
Direct band gap
0.0430
eV
DOS at Fermi level
19.3703
Total magnetisation
6.8026
μB

Additional Information

Prototype ID

AB3C6D24_0_spg146

Decomposition

Mn2P4O13 MnPO4 GeP2O7 MnO8

Computed at

2024-12-11 11:43:40

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: agm021005463).

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 agm021005463
data_agm021005463
_cell_length_a     8.67362
_cell_length_b     8.67362
_cell_length_c     8.67362
_cell_angle_alpha  56.60962
_cell_angle_beta   56.60962
_cell_angle_gamma  56.60962
_cell_volume       425.27005
_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 0.14129 0.14129 0.14129 1.00000
  Mn2 Mn 0.35264 0.35264 0.35264 1.00000
  Mn3 Mn 0.64672 0.64672 0.64672 1.00000
  Ge1 Ge 0.85989 0.85989 0.85989 1.00000
  P1 P 0.46646 0.74906 0.03467 1.00000
  P2 P 0.74906 0.03467 0.46646 1.00000
  P3 P 0.03467 0.46646 0.74906 1.00000
  P4 P 0.53720 0.24775 0.96646 1.00000
  P5 P 0.96646 0.53720 0.24775 1.00000
  P6 P 0.24775 0.96646 0.53720 1.00000
  O1 O 0.21951 0.16669 0.52232 1.00000
  O2 O 0.52232 0.21951 0.16669 1.00000
  O3 O 0.88865 0.11826 0.25717 1.00000
  O4 O 0.16669 0.52232 0.21951 1.00000
  O5 O 0.80369 0.00437 0.62454 1.00000
  O6 O 0.53517 0.18258 0.49401 1.00000
  O7 O 0.11826 0.25717 0.88865 1.00000
  O8 O 0.18258 0.49401 0.53517 1.00000
  O9 O 0.37983 0.19405 0.99270 1.00000
  O10 O 0.49401 0.53517 0.18258 1.00000
  O11 O 0.74382 0.10602 0.88428 1.00000
  O12 O 0.99270 0.37983 0.19405 1.00000
  O13 O 0.00437 0.62454 0.80369 1.00000
  O14 O 0.25717 0.88865 0.11826 1.00000
  O15 O 0.50754 0.46234 0.81909 1.00000
  O16 O 0.62454 0.80369 0.00437 1.00000
  O17 O 0.81909 0.50754 0.46234 1.00000
  O18 O 0.88428 0.74382 0.10602 1.00000
  O19 O 0.46234 0.81909 0.50754 1.00000
  O20 O 0.19405 0.99270 0.37983 1.00000
  O21 O 0.83434 0.47952 0.77893 1.00000
  O22 O 0.10602 0.88428 0.74382 1.00000
  O23 O 0.47952 0.77893 0.83434 1.00000
  O24 O 0.77893 0.83434 0.47952 1.00000
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