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Cs2Na(UTe3)2

Alexandria ALEX

Alex-ID: agm033009778 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Na(UTe3)2
Alex-ID
agm033009778
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
483.33
ų
Cell a
7.8620
Å
Cell b
7.8626
Å
Cell c
9.3728
Å
α angle
97.28
°
β angle
97.29
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na(UTe3)2
Cs
2.00 · 18.2%
Na
1.00 · 9.1%
U
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8502
eV/atom
Corrected total energy
-53.8104
eV
Raw total energy
-53.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.8188
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2Na(UTe3)2

Computed at

2024-12-24 14:23:23

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: agm033009778).

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 agm033009778
data_agm033009778
_cell_length_a     7.86199
_cell_length_b     7.86263
_cell_length_c     9.37283
_cell_angle_alpha  97.27668
_cell_angle_beta   97.28975
_cell_angle_gamma  120.37552
_cell_volume       483.33242
_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
  Cs1 Cs 0.84191 0.15798 0.00010 1.00000
  Cs2 Cs 0.15809 0.84202 0.99990 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33404 0.66609 0.50002 1.00000
  U2 U 0.66596 0.33391 0.49998 1.00000
  Te1 Te 0.30767 0.30773 0.30997 1.00000
  Te2 Te 0.58357 0.94337 0.31326 1.00000
  Te3 Te 0.69233 0.69227 0.69003 1.00000
  Te4 Te 0.94340 0.58356 0.31326 1.00000
  Te5 Te 0.41643 0.05663 0.68674 1.00000
  Te6 Te 0.05660 0.41644 0.68674 1.00000
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