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LaNd3Cd

Alexandria ALEX

Alex-ID: agm005772690 · Space group: C2/m (#12)

Basic Information

Formula
LaNd3Cd
Alex-ID
agm005772690
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.81
ų
Cell a
3.8164
Å
Cell b
6.9623
Å
Cell c
13.0783
Å
α angle
87.32
°
β angle
90.02
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Cd
La
2.00 · 20.0%
Nd
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-41.3750
eV
Raw total energy
-41.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
14.7936
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

LaNdCd Nd

Computed at

2023-07-07 13:43:13.172584

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: agm005772690).

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 agm005772690
data_agm005772690
_cell_length_a     3.81638
_cell_length_b     6.96235
_cell_length_c     13.07825
_cell_angle_alpha  87.32004
_cell_angle_beta   90.01803
_cell_angle_gamma  74.09944
_cell_volume       333.80904
_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 0.22944 0.54174 0.75034 1.00000
  La2 La 0.77056 0.45826 0.24966 1.00000
  Nd1 Nd 0.14525 0.70891 0.44866 1.00000
  Nd2 Nd 0.36517 0.26914 0.02661 1.00000
  Nd3 Nd 0.03808 0.92345 0.18964 1.00000
  Nd4 Nd 0.85475 0.29109 0.55134 1.00000
  Nd5 Nd 0.96192 0.07655 0.81036 1.00000
  Nd6 Nd 0.63483 0.73086 0.97339 1.00000
  Cd1 Cd 0.55258 0.89508 0.62682 1.00000
  Cd2 Cd 0.44742 0.10492 0.37318 1.00000
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