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Nd8Cu2Tc

Alexandria ALEX

Alex-ID: agm006017945 · Space group: Cm (#8)

Basic Information

Formula
Nd8Cu2Tc
Alex-ID
agm006017945
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
318.58
ų
Cell a
5.9686
Å
Cell b
8.0001
Å
Cell c
8.0000
Å
α angle
116.10
°
β angle
101.32
°
γ angle
101.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Cu2Tc
Nd
8.00 · 72.7%
Tc
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
0.0850
eV/atom
Corrected total energy
-55.9299
eV
Raw total energy
-55.9299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Nd NdCu Tc

Computed at

2023-10-12 09:47:28.316947

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: agm006017945).

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 agm006017945
data_agm006017945
_cell_length_a     5.96862
_cell_length_b     8.00005
_cell_length_c     8.00005
_cell_angle_alpha  116.09823
_cell_angle_beta   101.31968
_cell_angle_gamma  101.31967
_cell_volume       318.57840
_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 0.58830 0.33206 0.09215 1.00000
  Nd2 Nd 0.58830 0.09215 0.33206 1.00000
  Nd3 Nd 0.18145 0.36984 0.36984 1.00000
  Nd4 Nd 0.99330 0.20497 0.79218 1.00000
  Nd5 Nd 0.99330 0.79218 0.20497 1.00000
  Nd6 Nd 0.81765 0.64241 0.64241 1.00000
  Nd7 Nd 0.38579 0.91087 0.66779 1.00000
  Nd8 Nd 0.38579 0.66779 0.91087 1.00000
  Tc1 Tc 0.07258 0.01192 0.01192 1.00000
  Cu1 Cu 0.49661 0.70304 0.30672 1.00000
  Cu2 Cu 0.49661 0.30672 0.70304 1.00000
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