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CeNdCd4

Alexandria ALEX

Alex-ID: agm069765734 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CeNdCd4
Alex-ID
agm069765734
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
152.80
ų
Cell a
3.3952
Å
Cell b
5.1018
Å
Cell c
8.8212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdCd4
Ce
1.00 · 16.7%
Nd
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2895
eV/atom
Corrected total energy
-16.1372
eV
Raw total energy
-16.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.5391
Total magnetisation
1.3286
μB

Additional Information

Prototype ID

ABC4_1114_spg123

Decomposition

NdCd2 Ce2NdCd6

Computed at

2024-10-03 11:18:24.112504

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: agm069765734).

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 agm069765734
data_agm069765734
_cell_length_a     3.39524
_cell_length_b     5.10181
_cell_length_c     8.82124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.80040
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.66658 1.00000
  Cd2 Cd 0.00000 0.50000 0.33342 1.00000
  Cd3 Cd 0.00000 0.00000 0.16677 1.00000
  Cd4 Cd 0.00000 0.00000 0.83323 1.00000
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