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Nd6CoAg2

Alexandria ALEX

Alex-ID: agm003494515 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd6CoAg2
Alex-ID
agm003494515
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
541.08
ų
Cell a
6.9331
Å
Cell b
7.4771
Å
Cell c
10.4376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CoAg2
Nd
12.00 · 66.7%
Co
2.00 · 11.1%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-84.4553
eV
Raw total energy
-84.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3504
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Nd4CoAg Nd NdAg

Computed at

2022-02-24 04:36:19.819902

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: agm003494515).

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 agm003494515
data_agm003494515
_cell_length_a     6.93310
_cell_length_b     7.47713
_cell_length_c     10.43757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00195
_cell_angle_gamma  90.00000
_cell_volume       541.08072
_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 0.88213 0.98657 0.24987 1.00000
  Nd2 Nd 0.81523 0.69023 0.55320 1.00000
  Nd3 Nd 0.81990 0.68991 0.94755 1.00000
  Nd4 Nd 0.68010 0.18991 0.55245 1.00000
  Nd5 Nd 0.68477 0.19023 0.94680 1.00000
  Nd6 Nd 0.61787 0.48657 0.25013 1.00000
  Nd7 Nd 0.11787 0.01343 0.75013 1.00000
  Nd8 Nd 0.18477 0.30977 0.44680 1.00000
  Nd9 Nd 0.18010 0.31009 0.05245 1.00000
  Nd10 Nd 0.31990 0.81009 0.44755 1.00000
  Nd11 Nd 0.31523 0.80977 0.05320 1.00000
  Nd12 Nd 0.38213 0.51343 0.74987 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.94994 0.40199 0.75270 1.00000
  Ag2 Ag 0.55006 0.90199 0.74730 1.00000
  Ag3 Ag 0.44994 0.09801 0.25270 1.00000
  Ag4 Ag 0.05006 0.59801 0.24730 1.00000
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