Navigation

HEAS Data Platform · Materials Science Database

NdCoAg

Alexandria ALEX

Alex-ID: agm005669747 · Space group: Cmcm (#63)

Basic Information

Formula
NdCoAg
Alex-ID
agm005669747
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
126.09
ų
Cell a
3.8794
Å
Cell b
3.8908
Å
Cell c
8.5769
Å
α angle
103.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCoAg
Nd
2.00 · 33.3%
Co
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.1405
eV/atom
Corrected total energy
-30.3379
eV
Raw total energy
-30.3379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.1180
Total magnetisation
1.2699
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Nd2Co17 NdAg2 NdAg

Computed at

2023-06-17 05:05:36.631066

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: agm005669747).

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 agm005669747
data_agm005669747
_cell_length_a     3.87942
_cell_length_b     3.89078
_cell_length_c     8.57692
_cell_angle_alpha  103.10982
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.08548
_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 0.25000 0.89868 0.79735 1.00000
  Nd2 Nd 0.75000 0.10132 0.20265 1.00000
  Co1 Co 0.25000 0.53369 0.06739 1.00000
  Co2 Co 0.75000 0.46631 0.93261 1.00000
  Ag1 Ag 0.75000 0.29315 0.58629 1.00000
  Ag2 Ag 0.25000 0.70685 0.41371 1.00000
Get direct link