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Ba3MgUTe6

Alexandria ALEX

Alex-ID: agm021836552 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3MgUTe6
Alex-ID
agm021836552
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
806.03
ų
Cell a
9.3178
Å
Cell b
9.3178
Å
Cell c
9.3178
Å
α angle
92.79
°
β angle
92.79
°
γ angle
92.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3MgUTe6
Ba
6.00 · 27.3%
Mg
2.00 · 9.1%
U
2.00 · 9.1%
Te
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.2999
eV/atom
Corrected total energy
-103.6000
eV
Raw total energy
-103.6000
eV

Electronic Structure

Indirect band gap
0.0673
eV
Direct band gap
0.1402
eV
DOS at Fermi level
8.1701
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

BaU2Te5 MgTe BaTe

Computed at

2024-10-14 08:47:12.162204

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: agm021836552).

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 agm021836552
data_agm021836552
_cell_length_a     9.31784
_cell_length_b     9.31784
_cell_length_c     9.31784
_cell_angle_alpha  92.78819
_cell_angle_beta   92.78819
_cell_angle_gamma  92.78819
_cell_volume       806.02509
_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 0.13790 0.36210 0.75000 1.00000
  Ba2 Ba 0.36210 0.75000 0.13790 1.00000
  Ba3 Ba 0.75000 0.13790 0.36210 1.00000
  Ba4 Ba 0.63790 0.25000 0.86210 1.00000
  Ba5 Ba 0.25000 0.86210 0.63790 1.00000
  Ba6 Ba 0.86210 0.63790 0.25000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  U1 U 0.25000 0.25000 0.25000 1.00000
  U2 U 0.75000 0.75000 0.75000 1.00000
  Te1 Te 0.41100 0.19393 0.53840 1.00000
  Te2 Te 0.19393 0.53840 0.41100 1.00000
  Te3 Te 0.53840 0.41100 0.19393 1.00000
  Te4 Te 0.91100 0.03840 0.69393 1.00000
  Te5 Te 0.03840 0.69393 0.91100 1.00000
  Te6 Te 0.69393 0.91100 0.03840 1.00000
  Te7 Te 0.58900 0.80607 0.46160 1.00000
  Te8 Te 0.80607 0.46160 0.58900 1.00000
  Te9 Te 0.46160 0.58900 0.80607 1.00000
  Te10 Te 0.08900 0.96160 0.30607 1.00000
  Te11 Te 0.96160 0.30607 0.08900 1.00000
  Te12 Te 0.30607 0.08900 0.96160 1.00000
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