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Nd3UTc5

Alexandria ALEX

Alex-ID: agm072397830 · Space group: C2/m (#12)

Basic Information

Formula
Nd3UTc5
Alex-ID
agm072397830
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.64
ų
Cell a
5.5122
Å
Cell b
6.5530
Å
Cell c
6.5881
Å
α angle
109.48
°
β angle
102.92
°
γ angle
112.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3UTc5
Nd
3.00 · 33.3%
U
1.00 · 11.1%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.2021
eV/atom
Corrected total energy
-75.6167
eV
Raw total energy
-75.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
10.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Nd3U2Tc7 Nd Tc

Computed at

2024-09-24 23:29:21.711898

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: agm072397830).

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 agm072397830
data_agm072397830
_cell_length_a     5.51216
_cell_length_b     6.55296
_cell_length_c     6.58814
_cell_angle_alpha  109.48279
_cell_angle_beta   102.91760
_cell_angle_gamma  112.96540
_cell_volume       188.63829
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.81035 0.84195 0.27654 1.00000
  Tc3 Tc 0.18965 0.15805 0.72346 1.00000
  Tc4 Tc 0.53387 0.56548 0.72297 1.00000
  Tc5 Tc 0.46613 0.43452 0.27703 1.00000
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