Navigation

HEAS Data Platform · Materials Science Database

Mn3Nb3Ge5

Alexandria ALEX

Alex-ID: agm008295917 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn3Nb3Ge5
Alex-ID
agm008295917
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.13
ų
Cell a
9.9048
Å
Cell b
9.9048
Å
Cell c
7.7270
Å
α angle
67.66
°
β angle
67.66
°
γ angle
31.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb3Ge5
Mn
6.00 · 27.3%
Nb
6.00 · 27.3%
Ge
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-164.4511
eV
Raw total energy
-164.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.4272
Total magnetisation
19.2634
μB

Additional Information

Prototype ID

A3B3C5_120_spg12

Decomposition

MnNbGe NbGe2 MnGe

Computed at

2024-06-24 11:47:25.870831

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: agm008295917).

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 agm008295917
data_agm008295917
_cell_length_a     9.90479
_cell_length_b     9.90479
_cell_length_c     7.72703
_cell_angle_alpha  67.65880
_cell_angle_beta   67.65880
_cell_angle_gamma  31.32810
_cell_volume       362.12936
_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 0.34327 0.34327 0.26988 1.00000
  Mn2 Mn 0.65673 0.65673 0.73012 1.00000
  Mn3 Mn 0.15303 0.15303 0.96611 1.00000
  Mn4 Mn 0.84697 0.84697 0.03389 1.00000
  Mn5 Mn 0.06569 0.06569 0.67566 1.00000
  Mn6 Mn 0.93431 0.93431 0.32434 1.00000
  Nb1 Nb 0.93751 0.43592 0.31713 1.00000
  Nb2 Nb 0.56408 0.06249 0.68287 1.00000
  Nb3 Nb 0.06249 0.56408 0.68287 1.00000
  Nb4 Nb 0.43592 0.93751 0.31713 1.00000
  Nb5 Nb 0.43098 0.43098 0.81323 1.00000
  Nb6 Nb 0.56902 0.56902 0.18677 1.00000
  Ge1 Ge 0.43459 0.43459 0.44910 1.00000
  Ge2 Ge 0.56541 0.56541 0.55090 1.00000
  Ge3 Ge 0.06283 0.06283 0.32884 1.00000
  Ge4 Ge 0.93717 0.93717 0.67116 1.00000
  Ge5 Ge 0.24453 0.75547 0.00000 1.00000
  Ge6 Ge 0.75547 0.24453 0.00000 1.00000
  Ge7 Ge 0.20585 0.20585 0.60366 1.00000
  Ge8 Ge 0.79415 0.79415 0.39634 1.00000
  Ge9 Ge 0.28493 0.28493 0.01729 1.00000
  Ge10 Ge 0.71507 0.71507 0.98271 1.00000
Get direct link