Navigation

HEAS Data Platform · Materials Science Database

Nd(UTc)2

Alexandria ALEX

Alex-ID: agm005960593 · Space group: Cmcm (#63)

Basic Information

Formula
Nd(UTc)2
Alex-ID
agm005960593
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.79
ų
Cell a
7.9466
Å
Cell b
7.9466
Å
Cell c
5.9179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(UTc)2
Nd
2.00 · 20.0%
U
4.00 · 40.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.0799
eV/atom
Corrected total energy
-95.3626
eV
Raw total energy
-95.3626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_74_spg36

Decomposition

Nd3U2Tc7 Nd2UTc2 U2Tc

Computed at

2023-08-04 15:37:46.700524

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: agm005960593).

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 agm005960593
data_agm005960593
_cell_length_a     7.94657
_cell_length_b     7.94657
_cell_length_c     5.91788
_cell_angle_alpha  89.99989
_cell_angle_beta   89.99991
_cell_angle_gamma  143.97497
_cell_volume       219.78826
_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 0.93447 0.06553 0.25000 1.00000
  Nd2 Nd 0.06553 0.93447 0.75000 1.00000
  U1 U 0.29146 0.70859 0.48091 1.00000
  U2 U 0.70859 0.29146 0.98091 1.00000
  U3 U 0.70854 0.29141 0.51909 1.00000
  U4 U 0.29141 0.70854 0.01909 1.00000
  Tc1 Tc 0.57763 0.42237 0.25000 1.00000
  Tc2 Tc 0.85717 0.14283 0.75000 1.00000
  Tc3 Tc 0.14283 0.85717 0.25000 1.00000
  Tc4 Tc 0.42237 0.57763 0.75000 1.00000
Get direct link