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La8Nd4Cd

Alexandria ALEX

Alex-ID: agm006046944 · Space group: R-3m (#166)

Basic Information

Formula
La8Nd4Cd
Alex-ID
agm006046944
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.76
ų
Cell a
11.8038
Å
Cell b
11.8038
Å
Cell c
7.8775
Å
α angle
90.00
°
β angle
138.52
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Nd4Cd
La
8.00 · 61.5%
Nd
4.00 · 30.8%
Cd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3659
eV/atom
Formation energy
0.3097
eV/atom
Corrected total energy
-55.4070
eV
Raw total energy
-55.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.5766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_179_spg166

Decomposition

La2Nd LaNd LaCd

Computed at

2023-08-30 10:13:27.225190

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: agm006046944).

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 agm006046944
data_agm006046944
_cell_length_a     11.80375
_cell_length_b     11.80378
_cell_length_c     7.87747
_cell_angle_alpha  89.99977
_cell_angle_beta   138.52190
_cell_angle_gamma  120.00027
_cell_volume       476.75600
_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
  La1 La 0.52096 0.76048 0.28144 1.00000
  La2 La 0.47904 0.23952 0.71856 1.00000
  La3 La 0.34373 0.17186 0.01041 1.00000
  La4 La 0.16145 0.33331 0.98958 1.00000
  La5 La 0.65627 0.82813 0.98959 1.00000
  La6 La 0.16143 0.82813 0.98956 1.00000
  La7 La 0.83857 0.17187 0.01044 1.00000
  La8 La 0.83855 0.66669 0.01042 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 1.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 1.00000 1.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
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