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NdMn3Ge2

Alexandria ALEX

Alex-ID: agm035891799 · Space group: C2/m (#12)

Basic Information

Formula
NdMn3Ge2
Alex-ID
agm035891799
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.06
ų
Cell a
8.4255
Å
Cell b
8.4255
Å
Cell c
9.9316
Å
α angle
74.36
°
β angle
105.64
°
γ angle
153.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn3Ge2
Nd
3.00 · 16.7%
Mn
9.00 · 50.0%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-129.7088
eV
Raw total energy
-129.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.8054
Total magnetisation
21.9785
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Nd(Mn2Ge)2 Nd(MnGe)2

Computed at

2025-04-14 03:59:32

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: agm035891799).

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 agm035891799
data_agm035891799
_cell_length_a     8.42546
_cell_length_b     8.42546
_cell_length_c     9.93158
_cell_angle_alpha  74.35736
_cell_angle_beta   105.64264
_cell_angle_gamma  153.13991
_cell_volume       306.05595
_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 0.84110 0.15890 0.29013 1.00000
  Nd2 Nd 0.15890 0.84110 0.70987 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.94843 0.05157 0.64297 1.00000
  Mn2 Mn 0.05157 0.94843 0.35703 1.00000
  Mn3 Mn 0.79091 0.20909 0.60083 1.00000
  Mn4 Mn 0.20909 0.79091 0.39917 1.00000
  Mn5 Mn 0.37475 0.62525 0.77816 1.00000
  Mn6 Mn 0.62525 0.37475 0.22184 1.00000
  Mn7 Mn 0.50000 0.50000 0.50000 1.00000
  Mn8 Mn 0.67823 0.32177 0.97651 1.00000
  Mn9 Mn 0.32177 0.67823 0.02349 1.00000
  Ge1 Ge 0.80251 0.19749 0.85758 1.00000
  Ge2 Ge 0.19749 0.80251 0.14242 1.00000
  Ge3 Ge 0.53205 0.46795 0.77588 1.00000
  Ge4 Ge 0.46795 0.53205 0.22412 1.00000
  Ge5 Ge 0.64345 0.35655 0.47544 1.00000
  Ge6 Ge 0.35655 0.64345 0.52456 1.00000
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