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Na4UTe5

Alexandria ALEX

Alex-ID: agm003660175 · Space group: I4/m (#87)

Basic Information

Formula
Na4UTe5
Alex-ID
agm003660175
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
320.98
ų
Cell a
6.2111
Å
Cell b
7.8308
Å
Cell c
7.8308
Å
α angle
80.95
°
β angle
66.64
°
γ angle
66.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4UTe5
Na
4.00 · 40.0%
U
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.7494
eV/atom
Corrected total energy
-39.7662
eV
Raw total energy
-39.7662
eV

Electronic Structure

Indirect band gap
0.1785
eV
Direct band gap
0.1839
eV
DOS at Fermi level
4.0586
Total magnetisation
0.0562
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Na3UTe4 Na2Te NaTe3

Computed at

2022-04-06 22:44:37.112527

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: agm003660175).

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 agm003660175
data_agm003660175
_cell_length_a     6.21114
_cell_length_b     7.83084
_cell_length_c     7.83084
_cell_angle_alpha  80.95111
_cell_angle_beta   66.63533
_cell_angle_gamma  66.63533
_cell_volume       320.97609
_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
  Na1 Na 0.40481 0.40080 0.79169 1.00000
  Na2 Na 0.80561 0.79169 0.59920 1.00000
  Na3 Na 0.19650 0.20831 0.40080 1.00000
  Na4 Na 0.59730 0.59920 0.20831 1.00000
  U1 U 0.00095 1.00000 1.00000 1.00000
  Te1 Te 0.91187 0.36180 0.81652 1.00000
  Te2 Te 0.27367 0.81652 0.63820 1.00000
  Te3 Te 0.72839 0.18348 0.36180 1.00000
  Te4 Te 0.09019 0.63820 0.18348 1.00000
  Te5 Te 0.50103 0.00000 0.00000 1.00000
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