Navigation

HEAS Data Platform · Materials Science Database

NdMn3Ge2

Alexandria ALEX

Alex-ID: agm017233286 · Space group: C2/m (#12)

Basic Information

Formula
NdMn3Ge2
Alex-ID
agm017233286
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.63
ų
Cell a
7.7363
Å
Cell b
7.7363
Å
Cell c
7.4718
Å
α angle
66.21
°
β angle
113.79
°
γ angle
150.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn3Ge2
Nd
2.00 · 16.7%
Mn
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-87.0929
eV
Raw total energy
-87.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
8.3887
Total magnetisation
4.1761
μB

Additional Information

Prototype ID

AB2C3_1795_spg2

Decomposition

Nd(Mn2Ge)2 Nd(MnGe)2

Computed at

2025-04-14 03:48:54

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: agm017233286).

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 agm017233286
data_agm017233286
_cell_length_a     7.73634
_cell_length_b     7.73634
_cell_length_c     7.47183
_cell_angle_alpha  66.20773
_cell_angle_beta   113.79227
_cell_angle_gamma  150.41820
_cell_volume       200.62965
_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
  Nd1 Nd 0.85443 0.14557 0.43861 1.00000
  Nd2 Nd 0.14557 0.85443 0.56139 1.00000
  Mn1 Mn 0.31090 0.68910 0.03034 1.00000
  Mn2 Mn 0.95539 0.04461 0.10283 1.00000
  Mn3 Mn 0.58063 0.41937 0.12506 1.00000
  Mn4 Mn 0.41937 0.58063 0.87494 1.00000
  Mn5 Mn 0.04461 0.95539 0.89717 1.00000
  Mn6 Mn 0.68910 0.31090 0.96966 1.00000
  Ge1 Ge 0.47863 0.52137 0.31159 1.00000
  Ge2 Ge 0.52137 0.47863 0.68841 1.00000
  Ge3 Ge 0.80222 0.19778 0.80243 1.00000
  Ge4 Ge 0.19778 0.80222 0.19757 1.00000
Get direct link