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LaNdCd

Alexandria ALEX

Alex-ID: agm016239061 · Space group: P4/nmm (#129)

Basic Information

Formula
LaNdCd
Alex-ID
agm016239061
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
191.84
ų
Cell a
3.8476
Å
Cell b
3.8476
Å
Cell c
12.9588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdCd
La
2.00 · 33.3%
Nd
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.1973
eV/atom
Corrected total energy
-22.4308
eV
Raw total energy
-22.4308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.7285
Total magnetisation
1.0865
μB

Additional Information

Prototype ID

ABC_599_spg139

Decomposition

LaNdCd

Computed at

2025-04-15 00:05:37

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: agm016239061).

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 agm016239061
data_agm016239061
_cell_length_a     3.84759
_cell_length_b     3.84759
_cell_length_c     12.95884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.84232
_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 0.00000 0.50000 0.90214 1.00000
  La2 La 0.50000 0.00000 0.09786 1.00000
  Nd1 Nd 0.00000 0.50000 0.59526 1.00000
  Nd2 Nd 0.50000 0.00000 0.40474 1.00000
  Cd1 Cd 0.50000 0.00000 0.74414 1.00000
  Cd2 Cd 0.00000 0.50000 0.25586 1.00000
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