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Ba3UTe6

Alexandria ALEX

Alex-ID: agm006038685 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba3UTe6
Alex-ID
agm006038685
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
868.29
ų
Cell a
9.6316
Å
Cell b
9.6316
Å
Cell c
9.6316
Å
α angle
97.51
°
β angle
97.51
°
γ angle
97.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3UTe6
Ba
6.00 · 30.0%
U
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.1976
eV/atom
Corrected total energy
-95.7651
eV
Raw total energy
-95.7651
eV

Electronic Structure

Indirect band gap
0.1205
eV
Direct band gap
0.1205
eV
DOS at Fermi level
5.3675
Total magnetisation
0.1034
μB

Additional Information

Prototype ID

AB3C6_423_spg148

Decomposition

UTe3 BaTe

Computed at

2023-09-22 16:46:41

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: agm006038685).

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 agm006038685
data_agm006038685
_cell_length_a     9.63164
_cell_length_b     9.63164
_cell_length_c     9.63164
_cell_angle_alpha  97.50613
_cell_angle_beta   97.50613
_cell_angle_gamma  97.50612
_cell_volume       868.29329
_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 0.10251 0.63169 0.28762 1.00000
  Ba2 Ba 0.28762 0.10251 0.63169 1.00000
  Ba3 Ba 0.36831 0.71238 0.89749 1.00000
  Ba4 Ba 0.63169 0.28762 0.10251 1.00000
  Ba5 Ba 0.71238 0.89749 0.36831 1.00000
  Ba6 Ba 0.89749 0.36831 0.71238 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.01275 0.69543 0.93496 1.00000
  Te2 Te 0.06504 0.98725 0.30457 1.00000
  Te3 Te 0.20517 0.42604 0.55037 1.00000
  Te4 Te 0.30457 0.06504 0.98725 1.00000
  Te5 Te 0.42604 0.55037 0.20517 1.00000
  Te6 Te 0.44963 0.79483 0.57396 1.00000
  Te7 Te 0.55037 0.20517 0.42604 1.00000
  Te8 Te 0.57396 0.44963 0.79483 1.00000
  Te9 Te 0.69543 0.93496 0.01275 1.00000
  Te10 Te 0.79483 0.57396 0.44963 1.00000
  Te11 Te 0.93496 0.01275 0.69543 1.00000
  Te12 Te 0.98725 0.30457 0.06504 1.00000
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