Navigation

HEAS Data Platform · Materials Science Database

Nd2(Cd2Ag)3

Alexandria ALEX

Alex-ID: agm003349574 · Space group: P-62m (#189)

Basic Information

Formula
Nd2(Cd2Ag)3
Alex-ID
agm003349574
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
267.40
ų
Cell a
4.6707
Å
Cell b
8.1306
Å
Cell c
8.1306
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Cd2Ag)3
Nd
2.00 · 18.2%
Cd
6.00 · 54.5%
Ag
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-25.2090
eV
Raw total energy
-25.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_14_spg189

Decomposition

Nd(CdAg2)2 NdCd2Ag Nd11Cd45

Computed at

2022-02-02 16:04:03.489178

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: agm003349574).

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 agm003349574
data_agm003349574
_cell_length_a     4.67065
_cell_length_b     8.13064
_cell_length_c     8.13064
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.39738
_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 0.66667 0.33333 1.00000
  Nd2 Nd 0.00000 0.33333 0.66667 1.00000
  Cd1 Cd 0.50000 0.73935 0.73935 1.00000
  Cd2 Cd 0.50000 0.00000 0.26065 1.00000
  Cd3 Cd 0.00000 0.20949 0.20949 1.00000
  Cd4 Cd 0.00000 0.79051 0.00000 1.00000
  Cd5 Cd 0.50000 0.26065 0.00000 1.00000
  Cd6 Cd 0.00000 0.00000 0.79051 1.00000
  Ag1 Ag 0.50000 0.40592 0.40592 1.00000
  Ag2 Ag 0.50000 0.59408 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.59408 1.00000
Get direct link