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Nd2Cd4InPb2

Alexandria ALEX

Alex-ID: agm004567705 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Cd4InPb2
Alex-ID
agm004567705
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.16
ų
Cell a
7.3701
Å
Cell b
7.3701
Å
Cell c
7.3701
Å
α angle
82.02
°
β angle
124.71
°
γ angle
124.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cd4InPb2
Nd
2.00 · 22.2%
Cd
4.00 · 44.4%
In
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-24.4911
eV
Raw total energy
-24.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Nd2CdIn5 Nd2(CdPb)3 NdCd11 NdCd2Pb

Computed at

2022-06-19 11:25:28.717402

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: agm004567705).

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 agm004567705
data_agm004567705
_cell_length_a     7.37010
_cell_length_b     7.37010
_cell_length_c     7.37010
_cell_angle_alpha  82.02153
_cell_angle_beta   124.70843
_cell_angle_gamma  124.70843
_cell_volume       260.15540
_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 0.00000 0.72643 0.72643 1.00000
  Nd2 Nd 1.00000 0.27357 0.27357 1.00000
  Cd1 Cd 0.00000 0.71725 0.28275 1.00000
  Cd2 Cd 0.43451 0.71725 0.71725 1.00000
  Cd3 Cd 0.00000 0.28275 0.71725 1.00000
  Cd4 Cd 0.56549 0.28275 0.28275 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.75000 0.25000 1.00000
  Pb2 Pb 0.50000 0.25000 0.75000 1.00000
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