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Nd2CdAg2

Alexandria ALEX

Alex-ID: agm036697995 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2CdAg2
Alex-ID
agm036697995
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.58
ų
Cell a
8.0109
Å
Cell b
8.0109
Å
Cell c
3.5227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CdAg2
Nd
2.00 · 40.0%
Cd
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.2807
eV/atom
Corrected total energy
-17.5745
eV
Raw total energy
-17.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
4.5471
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

NdCdAg NdAg

Computed at

2025-04-15 15:21:19

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: agm036697995).

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 agm036697995
data_agm036697995
_cell_length_a     8.01095
_cell_length_b     8.01095
_cell_length_c     3.52275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.64454
_cell_volume       127.57884
_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 0.12167 0.87833 0.50000 1.00000
  Nd2 Nd 0.87833 0.12167 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.69796 0.30204 0.00000 1.00000
  Ag2 Ag 0.30204 0.69796 0.00000 1.00000
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