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Nd4CoGe

Alexandria ALEX

Alex-ID: agm003754759 · Space group: C2/c (#15)

Basic Information

Formula
Nd4CoGe
Alex-ID
agm003754759
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
331.61
ų
Cell a
6.2232
Å
Cell b
7.8301
Å
Cell c
8.2662
Å
α angle
113.14
°
β angle
105.96
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CoGe
Nd
8.00 · 66.7%
Co
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-65.1266
eV
Raw total energy
-65.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.7904
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Nd3Co Nd5CoGe2

Computed at

2022-04-18 09:42:14.942526

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: agm003754759).

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 agm003754759
data_agm003754759
_cell_length_a     6.22319
_cell_length_b     7.83012
_cell_length_c     8.26621
_cell_angle_alpha  113.13756
_cell_angle_beta   105.95651
_cell_angle_gamma  102.37678
_cell_volume       331.61283
_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 0.02950 0.21819 0.87796 1.00000
  Nd2 Nd 0.78048 0.69254 0.62690 1.00000
  Nd3 Nd 0.34846 0.65976 0.87796 1.00000
  Nd4 Nd 0.34641 0.93436 0.62690 1.00000
  Nd5 Nd 0.65359 0.06564 0.37310 1.00000
  Nd6 Nd 0.65154 0.34024 0.12204 1.00000
  Nd7 Nd 0.21952 0.30746 0.37310 1.00000
  Nd8 Nd 0.97050 0.78181 0.12204 1.00000
  Co1 Co 0.24783 0.99783 0.99566 1.00000
  Co2 Co 0.75217 0.00217 0.00434 1.00000
  Ge1 Ge 0.37683 0.62683 0.25365 1.00000
  Ge2 Ge 0.62317 0.37317 0.74635 1.00000
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