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Nd4CoAg2

Alexandria ALEX

Alex-ID: agm012168461 · Space group: C2/m (#12)

Basic Information

Formula
Nd4CoAg2
Alex-ID
agm012168461
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.70
ų
Cell a
6.2017
Å
Cell b
6.2017
Å
Cell c
8.6009
Å
α angle
61.35
°
β angle
118.65
°
γ angle
137.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CoAg2
Nd
4.00 · 57.1%
Co
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.1499
eV/atom
Corrected total energy
-32.9654
eV
Raw total energy
-32.9654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

Nd4CoAg NdCo NdAg

Computed at

2025-06-11 10:02:28

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: agm012168461).

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 agm012168461
data_agm012168461
_cell_length_a     6.20165
_cell_length_b     6.20165
_cell_length_c     8.60090
_cell_angle_alpha  61.34814
_cell_angle_beta   118.65186
_cell_angle_gamma  137.48231
_cell_volume       191.69862
_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 0.92449 0.07551 0.15034 1.00000
  Nd2 Nd 0.07551 0.92449 0.84966 1.00000
  Nd3 Nd 0.66626 0.33374 0.56352 1.00000
  Nd4 Nd 0.33374 0.66626 0.43648 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.63687 0.36313 0.15897 1.00000
  Ag2 Ag 0.36313 0.63687 0.84103 1.00000
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