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Nd2MnCo2Ge5

Alexandria ALEX

Alex-ID: agm044323555 · Space group: Ibam (#72)

Basic Information

Formula
Nd2MnCo2Ge5
Alex-ID
agm044323555
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
347.25
ų
Cell a
8.3227
Å
Cell b
8.3227
Å
Cell c
8.3227
Å
α angle
139.06
°
β angle
106.98
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MnCo2Ge5
Nd
4.00 · 20.0%
Mn
2.00 · 10.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.5394
eV/atom
Corrected total energy
-122.8863
eV
Raw total energy
-122.8863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
14.4574
Total magnetisation
4.9498
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Nd3Co3Ge7 NdCoGe2 MnCo2Ge Nd(MnGe)6

Computed at

2024-09-14 03:21:36.988991

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: agm044323555).

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 agm044323555
data_agm044323555
_cell_length_a     8.32274
_cell_length_b     8.32274
_cell_length_c     8.32274
_cell_angle_alpha  139.05579
_cell_angle_beta   106.98447
_cell_angle_gamma  87.27969
_cell_volume       347.24767
_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 0.40172 0.63480 0.76692 1.00000
  Nd2 Nd 0.86788 0.13480 0.73308 1.00000
  Nd3 Nd 0.59828 0.36520 0.23308 1.00000
  Nd4 Nd 0.13212 0.86520 0.26692 1.00000
  Mn1 Mn 0.00000 0.25000 0.25000 1.00000
  Mn2 Mn 0.00000 0.75000 0.75000 1.00000
  Co1 Co 0.45874 0.86032 0.59842 1.00000
  Co2 Co 0.26190 0.36032 0.90158 1.00000
  Co3 Co 0.54126 0.13968 0.40158 1.00000
  Co4 Co 0.73810 0.63968 0.09842 1.00000
  Ge1 Ge 0.73097 0.90189 0.82909 1.00000
  Ge2 Ge 0.07280 0.40189 0.67091 1.00000
  Ge3 Ge 0.26903 0.09811 0.17091 1.00000
  Ge4 Ge 0.92720 0.59811 0.32909 1.00000
  Ge5 Ge 0.50000 0.75000 0.25000 1.00000
  Ge6 Ge 0.50000 0.25000 0.75000 1.00000
  Ge7 Ge 0.22434 0.47434 0.25000 1.00000
  Ge8 Ge 0.77566 0.52566 0.75000 1.00000
  Ge9 Ge 0.77566 0.02566 0.25000 1.00000
  Ge10 Ge 0.22434 0.97434 0.75000 1.00000
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