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Na2UTeSe5

Alexandria ALEX

Alex-ID: agm005156130 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2UTeSe5
Alex-ID
agm005156130
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
524.50
ų
Cell a
4.0931
Å
Cell b
8.9580
Å
Cell c
14.6934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UTeSe5
Na
4.00 · 22.2%
U
2.00 · 11.1%
Te
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.7407
eV/atom
Corrected total energy
-82.3750
eV
Raw total energy
-82.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
13.1311
Total magnetisation
1.7593
μB

Additional Information

Prototype ID

ABC2D5_288_spg36

Decomposition

TeSe2 USe3 Na3USe4 TeSe

Computed at

2023-01-16 11:09:41.722151

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: agm005156130).

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 agm005156130
data_agm005156130
_cell_length_a     4.09315
_cell_length_b     8.95799
_cell_length_c     14.69339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20664
_cell_volume       524.50481
_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 0.86528 0.73056 0.80015 1.00000
  Na2 Na 0.07785 0.15569 0.63610 1.00000
  Na3 Na 0.13472 0.26944 0.30015 1.00000
  Na4 Na 0.92215 0.84431 0.13610 1.00000
  U1 U 0.76669 0.53337 0.54627 1.00000
  U2 U 0.23331 0.46663 0.04627 1.00000
  Te1 Te 0.54231 0.08463 0.92281 1.00000
  Te2 Te 0.45769 0.91537 0.42281 1.00000
  Se1 Se 0.37668 0.75336 0.98032 1.00000
  Se2 Se 0.69929 0.39857 0.91395 1.00000
  Se3 Se 0.49802 0.99603 0.76032 1.00000
  Se4 Se 0.24431 0.48862 0.67086 1.00000
  Se5 Se 0.91087 0.82173 0.59319 1.00000
  Se6 Se 0.62332 0.24664 0.48032 1.00000
  Se7 Se 0.30071 0.60143 0.41395 1.00000
  Se8 Se 0.50198 0.00397 0.26032 1.00000
  Se9 Se 0.75569 0.51138 0.17086 1.00000
  Se10 Se 0.08913 0.17827 0.09319 1.00000
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