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Nd2UTe6

Alexandria ALEX

Alex-ID: agm003501403 · Space group: P-62m (#189)

Basic Information

Formula
Nd2UTe6
Alex-ID
agm003501403
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
272.15
ų
Cell a
4.3004
Å
Cell b
8.5479
Å
Cell c
8.5485
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2UTe6
Nd
2.00 · 22.2%
U
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.9978
eV/atom
Corrected total energy
-48.6628
eV
Raw total energy
-48.6628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.6874
Total magnetisation
1.4575
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Nd8Te15 Nd2Te5 UTe2

Computed at

2022-03-11 01:18:30.915239

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: agm003501403).

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 agm003501403
data_agm003501403
_cell_length_a     4.30043
_cell_length_b     8.54791
_cell_length_c     8.54854
_cell_angle_alpha  119.99755
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.14840
_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 0.33329 0.66662 1.00000
  Nd2 Nd 0.00000 0.66666 0.33338 1.00000
  U1 U 0.50000 0.00005 0.00000 1.00000
  Te1 Te 0.50000 0.60273 0.00000 1.00000
  Te2 Te 0.50000 0.39730 0.39736 1.00000
  Te3 Te 0.50000 0.99994 0.60264 1.00000
  Te4 Te 0.00000 0.25512 1.00000 1.00000
  Te5 Te 0.00000 0.74496 0.74498 1.00000
  Te6 Te 0.00000 0.99998 0.25502 1.00000
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