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Ba2LiUTe5

Alexandria ALEX

Alex-ID: agm005160355 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2LiUTe5
Alex-ID
agm005160355
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
656.37
ų
Cell a
4.6635
Å
Cell b
10.2431
Å
Cell c
14.1112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiUTe5
Ba
4.00 · 22.2%
Li
2.00 · 11.1%
U
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.1546
eV/atom
Corrected total energy
-86.2945
eV
Raw total energy
-86.2945
eV

Electronic Structure

Indirect band gap
0.0016
eV
Direct band gap
0.0323
eV
DOS at Fermi level
12.7959
Total magnetisation
1.9321
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

BaU2Te5 UTe3 Li2Te BaTe

Computed at

2023-01-16 03:36:59.012413

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: agm005160355).

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 agm005160355
data_agm005160355
_cell_length_a     4.66347
_cell_length_b     10.24315
_cell_length_c     14.11120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.15808
_cell_volume       656.37497
_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 0.87828 0.75655 0.81268 1.00000
  Ba2 Ba 0.10668 0.21336 0.68981 1.00000
  Ba3 Ba 0.12172 0.24345 0.31268 1.00000
  Ba4 Ba 0.89332 0.78664 0.18981 1.00000
  Li1 Li 0.56286 0.12571 0.94411 1.00000
  Li2 Li 0.43714 0.87429 0.44411 1.00000
  U1 U 0.79423 0.58846 0.51653 1.00000
  U2 U 0.20577 0.41154 0.01653 1.00000
  Te1 Te 0.35415 0.70830 0.00472 1.00000
  Te2 Te 0.69761 0.39523 0.87447 1.00000
  Te3 Te 0.49860 0.99720 0.77467 1.00000
  Te4 Te 0.28690 0.57380 0.65669 1.00000
  Te5 Te 0.93690 0.87381 0.55029 1.00000
  Te6 Te 0.64585 0.29170 0.50472 1.00000
  Te7 Te 0.30239 0.60477 0.37447 1.00000
  Te8 Te 0.50140 0.00280 0.27467 1.00000
  Te9 Te 0.71310 0.42620 0.15669 1.00000
  Te10 Te 0.06310 0.12619 0.05029 1.00000
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