Navigation

HEAS Data Platform · Materials Science Database

Ba5(UTe4)3

Alexandria ALEX

Alex-ID: agm008587183 · Space group: P-62m (#189)

Basic Information

Formula
Ba5(UTe4)3
Alex-ID
agm008587183
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
804.06
ų
Cell a
14.0830
Å
Cell b
14.0830
Å
Cell c
4.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(UTe4)3
Ba
5.00 · 25.0%
U
3.00 · 15.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.1957
eV/atom
Corrected total energy
-105.0931
eV
Raw total energy
-105.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3468
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

BaU2Te5 UTe3 BaTe

Computed at

2024-10-09 15:15:43.770779

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: agm008587183).

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 agm008587183
data_agm008587183
_cell_length_a     14.08299
_cell_length_b     14.08299
_cell_length_c     4.68133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       804.06157
_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 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.00000 1.00000
  Ba3 Ba 0.28532 0.00000 0.00000 1.00000
  Ba4 Ba 0.71468 0.71468 0.00000 1.00000
  Ba5 Ba 0.00000 0.28532 0.00000 1.00000
  U1 U 0.67435 0.00000 0.50000 1.00000
  U2 U 0.32565 0.32565 0.50000 1.00000
  U3 U 0.00000 0.67435 0.50000 1.00000
  Te1 Te 0.81625 0.00000 0.00000 1.00000
  Te2 Te 0.18375 0.18375 0.00000 1.00000
  Te3 Te 0.00000 0.81625 0.00000 1.00000
  Te4 Te 0.53692 0.00000 0.00000 1.00000
  Te5 Te 0.46308 0.46308 0.00000 1.00000
  Te6 Te 0.00000 0.53692 0.00000 1.00000
  Te7 Te 0.20224 0.44767 0.50000 1.00000
  Te8 Te 0.24543 0.79776 0.50000 1.00000
  Te9 Te 0.79776 0.24543 0.50000 1.00000
  Te10 Te 0.55233 0.75457 0.50000 1.00000
  Te11 Te 0.75457 0.55233 0.50000 1.00000
  Te12 Te 0.44767 0.20224 0.50000 1.00000
Get direct link