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Nd2CoGe4

Alexandria ALEX

Alex-ID: agm045138503 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd2CoGe4
Alex-ID
agm045138503
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
144.95
ų
Cell a
8.4118
Å
Cell b
8.4118
Å
Cell c
4.1880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CoGe4
Nd
2.00 · 28.6%
Co
1.00 · 14.3%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6561
eV/atom
Corrected total energy
-39.7306
eV
Raw total energy
-39.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4137
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_391_spg139

Decomposition

Nd3Co3Ge7 Nd3Ge5

Computed at

2024-12-17 09:54:15

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: agm045138503).

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 agm045138503
data_agm045138503
_cell_length_a     8.41177
_cell_length_b     8.41177
_cell_length_c     4.18805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.71517
_cell_volume       144.95378
_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 0.10501 0.89499 0.50000 1.00000
  Nd2 Nd 0.89587 0.10413 0.00000 1.00000
  Co1 Co 0.30867 0.69133 0.50000 1.00000
  Ge1 Ge 0.45231 0.54769 0.50000 1.00000
  Ge2 Ge 0.55349 0.44651 0.00000 1.00000
  Ge3 Ge 0.74375 0.25625 0.50000 1.00000
  Ge4 Ge 0.24554 0.75446 0.00000 1.00000
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