Navigation

HEAS Data Platform · Materials Science Database

Nd4CdTc

Alexandria ALEX

Alex-ID: agm005804885 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd4CdTc
Alex-ID
agm005804885
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.94
ų
Cell a
6.4113
Å
Cell b
7.9854
Å
Cell c
7.9854
Å
α angle
111.56
°
β angle
99.92
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CdTc
Nd
8.00 · 66.7%
Cd
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-62.0241
eV
Raw total energy
-62.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
12.6052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Nd4CdTc

Computed at

2023-07-31 12:27:51.430137

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: agm005804885).

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 agm005804885
data_agm005804885
_cell_length_a     6.41134
_cell_length_b     7.98545
_cell_length_c     7.98545
_cell_angle_alpha  111.56287
_cell_angle_beta   99.92147
_cell_angle_gamma  99.92145
_cell_volume       361.93597
_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 0.89098 0.63418 0.79645 1.00000
  Nd2 Nd 0.04698 0.93813 0.27470 1.00000
  Nd3 Nd 0.60902 0.20355 0.36582 1.00000
  Nd4 Nd 0.45302 0.72530 0.06187 1.00000
  Nd5 Nd 0.54698 0.27470 0.93813 1.00000
  Nd6 Nd 0.39098 0.79645 0.63418 1.00000
  Nd7 Nd 0.95302 0.06187 0.72530 1.00000
  Nd8 Nd 0.10902 0.36582 0.20355 1.00000
  Cd1 Cd 0.75000 0.62316 0.37684 1.00000
  Cd2 Cd 0.25000 0.37684 0.62316 1.00000
  Tc1 Tc 0.25000 0.00044 0.99956 1.00000
  Tc2 Tc 0.75000 0.99956 0.00044 1.00000
Get direct link