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Nd3U2Tc7

Alexandria ALEX

Alex-ID: agm025974700 · Space group: R-3m (#166)

Basic Information

Formula
Nd3U2Tc7
Alex-ID
agm025974700
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.04
ų
Cell a
5.8952
Å
Cell b
5.8952
Å
Cell c
8.7089
Å
α angle
70.17
°
β angle
109.83
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3U2Tc7
Nd
3.00 · 25.0%
U
2.00 · 16.7%
Tc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-111.1583
eV
Raw total energy
-111.1583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.0282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Nd3U2Tc7

Computed at

2025-05-17 15:28:32

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: agm025974700).

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 agm025974700
data_agm025974700
_cell_length_a     5.89521
_cell_length_b     5.89521
_cell_length_c     8.70892
_cell_angle_alpha  70.17150
_cell_angle_beta   109.82850
_cell_angle_gamma  120.06101
_cell_volume       241.03797
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.85654 0.14346 0.57038 1.00000
  Nd3 Nd 0.14346 0.85654 0.42962 1.00000
  U1 U 0.66703 0.33297 0.00109 1.00000
  U2 U 0.33297 0.66703 0.99891 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.41970 0.08251 0.75782 1.00000
  Tc3 Tc 0.91749 0.58030 0.75782 1.00000
  Tc4 Tc 0.42019 0.57981 0.75791 1.00000
  Tc5 Tc 0.58030 0.91749 0.24218 1.00000
  Tc6 Tc 0.57981 0.42019 0.24209 1.00000
  Tc7 Tc 0.08251 0.41970 0.24218 1.00000
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