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Nd2Cd3In

Alexandria ALEX

Alex-ID: agm034361884 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Nd2Cd3In
Alex-ID
agm034361884
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
316.67
ų
Cell a
5.1158
Å
Cell b
6.5868
Å
Cell c
9.3977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cd3In
Nd
4.00 · 33.3%
Cd
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.3463
eV/atom
Corrected total energy
-34.3257
eV
Raw total energy
-34.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
6.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5246_spg26

Decomposition

NdCd2 NdCdIn

Computed at

2025-04-13 13:52:45

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: agm034361884).

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 agm034361884
data_agm034361884
_cell_length_a     5.11577
_cell_length_b     6.58676
_cell_length_c     9.39773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.66902
_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 0.69554 0.17386 1.00000
  Nd2 Nd 0.00000 0.19554 0.82614 1.00000
  Nd3 Nd 0.50000 0.30372 0.33110 1.00000
  Nd4 Nd 0.50000 0.80372 0.66890 1.00000
  Cd1 Cd 0.50000 0.47448 0.98360 1.00000
  Cd2 Cd 0.50000 0.97448 0.01640 1.00000
  Cd3 Cd 0.00000 0.68479 0.84566 1.00000
  Cd4 Cd 0.00000 0.18479 0.15434 1.00000
  Cd5 Cd 0.50000 0.31857 0.66484 1.00000
  Cd6 Cd 0.50000 0.81857 0.33516 1.00000
  In1 In 0.00000 0.52451 0.51778 1.00000
  In2 In 0.00000 0.02451 0.48222 1.00000
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