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Nd2CdAg4

Alexandria ALEX

Alex-ID: agm006006089 · Space group: C2/m (#12)

Basic Information

Formula
Nd2CdAg4
Alex-ID
agm006006089
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.80
ų
Cell a
5.2297
Å
Cell b
5.2297
Å
Cell c
8.3930
Å
α angle
61.30
°
β angle
61.30
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CdAg4
Nd
2.00 · 28.6%
Ag
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-23.4093
eV
Raw total energy
-23.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
3.3308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1261_spg166

Decomposition

NdAg2 NdCdAg Nd14Ag51

Computed at

2023-08-27 22:55:15

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: agm006006089).

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 agm006006089
data_agm006006089
_cell_length_a     5.22967
_cell_length_b     5.22967
_cell_length_c     8.39303
_cell_angle_alpha  61.30144
_cell_angle_beta   61.30148
_cell_angle_gamma  60.28332
_cell_volume       165.79737
_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 0.78099 0.78099 0.78454 1.00000
  Nd2 Nd 0.21901 0.21901 0.21546 1.00000
  Ag1 Ag 0.78390 0.78390 0.39860 1.00000
  Ag2 Ag 0.21610 0.21610 0.60140 1.00000
  Ag3 Ag 0.54129 0.54129 0.24498 1.00000
  Ag4 Ag 0.45871 0.45871 0.75502 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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