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CsU2(CuTe3)2

Alexandria ALEX

Alex-ID: agm004575752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsU2(CuTe3)2
Alex-ID
agm004575752
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.27
ų
Cell a
8.1025
Å
Cell b
8.5454
Å
Cell c
8.5280
Å
α angle
123.41
°
β angle
90.02
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU2(CuTe3)2
Cs
1.00 · 9.1%
U
2.00 · 18.2%
Cu
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.4416
eV/atom
Corrected total energy
-55.4603
eV
Raw total energy
-55.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.8369
Total magnetisation
2.9928
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

UTe3 CsUCuTe3 Cu

Computed at

2022-06-23 20:27:08.965813

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: agm004575752).

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 agm004575752
data_agm004575752
_cell_length_a     8.10245
_cell_length_b     8.54538
_cell_length_c     8.52798
_cell_angle_alpha  123.40500
_cell_angle_beta   90.02324
_cell_angle_gamma  62.58737
_cell_volume       411.26699
_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 0.50000 0.00000 0.50000 1.00000
  U1 U 0.83196 0.33341 0.83838 1.00000
  U2 U 0.16804 0.66659 0.16162 1.00000
  Cu1 Cu 0.08404 0.72024 0.80551 1.00000
  Cu2 Cu 0.91596 0.27976 0.19449 1.00000
  Te1 Te 0.42131 0.59519 0.83745 1.00000
  Te2 Te 0.17967 0.23450 0.98793 1.00000
  Te3 Te 0.00399 0.82897 0.58002 1.00000
  Te4 Te 0.82033 0.76550 0.01207 1.00000
  Te5 Te 0.99601 0.17103 0.41998 1.00000
  Te6 Te 0.57869 0.40481 0.16255 1.00000
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