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NaUTe3

Alexandria ALEX

Alex-ID: agm005840751 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaUTe3
Alex-ID
agm005840751
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
321.35
ų
Cell a
4.1701
Å
Cell b
8.7393
Å
Cell c
9.4496
Å
α angle
111.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUTe3
Na
2.00 · 20.0%
U
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.6856
eV/atom
Corrected total energy
-50.9204
eV
Raw total energy
-50.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
9.2199
Total magnetisation
2.6649
μB

Additional Information

Prototype ID

ABC3_4976_spg11

Decomposition

Na2UTe3 UTe3

Computed at

2023-07-04 20:34:22.553877

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: agm005840751).

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 agm005840751
data_agm005840751
_cell_length_a     4.17014
_cell_length_b     8.73934
_cell_length_c     9.44962
_cell_angle_alpha  111.07477
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       321.34887
_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 0.25000 0.47025 0.72484 1.00000
  Na2 Na 0.75000 0.52975 0.27516 1.00000
  U1 U 0.75000 0.01554 0.24867 1.00000
  U2 U 0.25000 0.98446 0.75133 1.00000
  Te1 Te 0.75000 0.17025 0.62545 1.00000
  Te2 Te 0.75000 0.71659 0.65309 1.00000
  Te3 Te 0.75000 0.18082 0.99080 1.00000
  Te4 Te 0.25000 0.82975 0.37455 1.00000
  Te5 Te 0.25000 0.81918 0.00920 1.00000
  Te6 Te 0.25000 0.28341 0.34691 1.00000
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