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NdCoNiGe2

Alexandria ALEX

Alex-ID: agm005016480 · Space group: I-4m2 (#119)

Basic Information

Formula
NdCoNiGe2
Alex-ID
agm005016480
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
84.72
ų
Cell a
4.0967
Å
Cell b
4.0967
Å
Cell c
5.8203
Å
α angle
110.61
°
β angle
110.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCoNiGe2
Nd
1.00 · 20.0%
Co
1.00 · 20.0%
Ni
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.6274
eV/atom
Corrected total energy
-30.0517
eV
Raw total energy
-30.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.6135
Total magnetisation
1.2446
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Nd(CoGe)2 Nd(NiGe)2

Computed at

2022-07-04 04:33:13.509591

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: agm005016480).

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 agm005016480
data_agm005016480
_cell_length_a     4.09671
_cell_length_b     4.09671
_cell_length_c     5.82034
_cell_angle_alpha  110.60541
_cell_angle_beta   110.60541
_cell_angle_gamma  90.00000
_cell_volume       84.72488
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.63079 0.63079 0.26158 1.00000
  Ge2 Ge 0.36921 0.36921 0.73842 1.00000
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