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Nd3(CdAg)4

Alexandria ALEX

Alex-ID: agm005694638 · Space group: Immm (#71)

Basic Information

Formula
Nd3(CdAg)4
Alex-ID
agm005694638
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.28
ų
Cell a
4.3927
Å
Cell b
8.0335
Å
Cell c
8.9230
Å
α angle
116.75
°
β angle
104.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(CdAg)4
Nd
3.00 · 27.3%
Cd
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-32.0006
eV
Raw total energy
-32.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NdCdAg NdCd2Ag Nd14Ag51

Computed at

2023-06-29 19:23:35.018122

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: agm005694638).

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 agm005694638
data_agm005694638
_cell_length_a     4.39270
_cell_length_b     8.03353
_cell_length_c     8.92299
_cell_angle_alpha  116.75390
_cell_angle_beta   104.24952
_cell_angle_gamma  90.00000
_cell_volume       270.28020
_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 0.12378 0.12378 0.24755 1.00000
  Nd2 Nd 0.87622 0.87622 0.75245 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.32930 0.13427 0.65860 1.00000
  Cd2 Cd 0.67070 0.47566 0.34140 1.00000
  Cd3 Cd 0.67070 0.86573 0.34140 1.00000
  Cd4 Cd 0.32930 0.52434 0.65860 1.00000
  Ag1 Ag 0.22318 0.72318 0.44635 1.00000
  Ag2 Ag 0.77682 0.27682 0.55365 1.00000
  Ag3 Ag 0.50000 0.81753 1.00000 1.00000
  Ag4 Ag 0.50000 0.18247 0.00000 1.00000
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