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Nd6CdTc2

Alexandria ALEX

Alex-ID: agm005698970 · Space group: Immm (#71)

Basic Information

Formula
Nd6CdTc2
Alex-ID
agm005698970
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
525.83
ų
Cell a
8.8132
Å
Cell b
8.8132
Å
Cell c
8.8132
Å
α angle
106.46
°
β angle
110.45
°
γ angle
111.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CdTc2
Nd
12.00 · 66.7%
Cd
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0389
eV/atom
Corrected total energy
-101.2799
eV
Raw total energy
-101.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.7888
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd4CdTc Nd Tc

Computed at

2023-07-09 18:48:54.302508

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: agm005698970).

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 agm005698970
data_agm005698970
_cell_length_a     8.81320
_cell_length_b     8.81320
_cell_length_c     8.81320
_cell_angle_alpha  106.46253
_cell_angle_beta   110.44871
_cell_angle_gamma  111.54569
_cell_volume       525.82778
_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 0.52326 0.71353 0.80972 1.00000
  Nd2 Nd 0.47674 0.28647 0.19028 1.00000
  Nd3 Nd 0.09619 0.28647 0.80972 1.00000
  Nd4 Nd 0.90381 0.71353 0.19028 1.00000
  Nd5 Nd 0.78519 0.77379 0.55898 1.00000
  Nd6 Nd 0.21481 0.22621 0.44102 1.00000
  Nd7 Nd 0.21481 0.77379 0.98860 1.00000
  Nd8 Nd 0.78519 0.22621 0.01140 1.00000
  Nd9 Nd 0.71006 0.39673 0.68667 1.00000
  Nd10 Nd 0.28994 0.60327 0.31333 1.00000
  Nd11 Nd 0.28994 0.97661 0.68667 1.00000
  Nd12 Nd 0.71006 0.02339 0.31333 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38790 0.88790 1.00000
  Tc2 Tc 0.50000 0.61210 0.11210 1.00000
  Tc3 Tc 0.61909 0.00000 0.61909 1.00000
  Tc4 Tc 0.38091 1.00000 0.38091 1.00000
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