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Ba2U(CuTe3)2

Alexandria ALEX

Alex-ID: agm004573293 · Space group: C2/m (#12)

Basic Information

Formula
Ba2U(CuTe3)2
Alex-ID
agm004573293
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.37
ų
Cell a
7.3100
Å
Cell b
8.2092
Å
Cell c
8.4757
Å
α angle
118.70
°
β angle
90.00
°
γ angle
116.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2U(CuTe3)2
Ba
2.00 · 18.2%
U
1.00 · 9.1%
Cu
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.7331
eV/atom
Corrected total energy
-50.3681
eV
Raw total energy
-50.3681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4544
Total magnetisation
1.1926
μB

Additional Information

Prototype ID

AB2C2D6_245_spg12

Decomposition

UTe3 BaTe Cu CuTe

Computed at

2022-06-23 16:04:00.112068

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: agm004573293).

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 agm004573293
data_agm004573293
_cell_length_a     7.31000
_cell_length_b     8.20921
_cell_length_c     8.47573
_cell_angle_alpha  118.70318
_cell_angle_beta   90.00000
_cell_angle_gamma  116.43817
_cell_volume       384.37453
_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
  Ba1 Ba 0.73885 0.47769 0.22578 1.00000
  Ba2 Ba 0.26115 0.52231 0.77422 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.93259 0.86518 0.81907 1.00000
  Cu2 Cu 0.06741 0.13482 0.18093 1.00000
  Te1 Te 0.73062 0.46125 0.62871 1.00000
  Te2 Te 0.18355 0.88386 0.18494 1.00000
  Te3 Te 0.29969 0.11614 0.81506 1.00000
  Te4 Te 0.81645 0.11614 0.81506 1.00000
  Te5 Te 0.70031 0.88386 0.18494 1.00000
  Te6 Te 0.26938 0.53875 0.37129 1.00000
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