Mn5(GeN3)2

Alexandria ALEX

Alex-ID: agm005227273 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Mn5(GeN3)2

Alex-ID

agm005227273

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

326.15

Å³

Cell a

8.1491

Cell b

8.1491

Cell c

9.2954

α angle

70.72

β angle

70.72

γ angle

34.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn5(GeN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1887

eV/atom

Formation energy

-0.2066

eV/atom

Corrected total energy

-210.9651

Raw total energy

-210.9651

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0201

DOS at Fermi level

7.8089

Total magnetisation

14.0001

μB

Additional Information

Prototype ID

A2B5C6_146_spg15

Decomposition

Ge3N4 Ge MnN

Computed at

2023-05-11 00:03:18.988612

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: agm005227273).

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 agm005227273
data_agm005227273
_cell_length_a     8.14908
_cell_length_b     8.14908
_cell_length_c     9.29536
_cell_angle_alpha  70.71802
_cell_angle_beta   70.71802
_cell_angle_gamma  34.26695
_cell_volume       326.15021
_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 0.25073 0.75836 0.48391 1.00000
  Mn2 Mn 0.24164 0.74927 0.01609 1.00000
  Mn3 Mn 0.74927 0.24164 0.51609 1.00000
  Mn4 Mn 0.75836 0.25073 0.98391 1.00000
  Mn5 Mn 0.20544 0.45136 0.22111 1.00000
  Mn6 Mn 0.54864 0.79456 0.27889 1.00000
  Mn7 Mn 0.79456 0.54864 0.77889 1.00000
  Mn8 Mn 0.45136 0.20544 0.72111 1.00000
  Mn9 Mn 0.78190 0.21810 0.25000 1.00000
  Mn10 Mn 0.21810 0.78190 0.75000 1.00000
  Ge1 Ge 0.19608 0.19671 0.06044 1.00000
  Ge2 Ge 0.80329 0.80392 0.43956 1.00000
  Ge3 Ge 0.80392 0.80329 0.93956 1.00000
  Ge4 Ge 0.19671 0.19608 0.56044 1.00000
  N1 N 0.05385 0.08007 0.07731 1.00000
  N2 N 0.91993 0.94615 0.42269 1.00000
  N3 N 0.94615 0.91993 0.92269 1.00000
  N4 N 0.08007 0.05385 0.57731 1.00000
  N5 N 0.48255 0.40880 0.15635 1.00000
  N6 N 0.59120 0.51745 0.34365 1.00000
  N7 N 0.51745 0.59120 0.84365 1.00000
  N8 N 0.40880 0.48255 0.65635 1.00000
  N9 N 0.91567 0.57265 0.14038 1.00000
  N10 N 0.42735 0.08433 0.35962 1.00000
  N11 N 0.08433 0.42735 0.85962 1.00000
  N12 N 0.57265 0.91567 0.64038 1.00000

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