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BaU2AgTe5

Alexandria ALEX

Alex-ID: agm005176643 · Space group: I4/mcm (#140)

Basic Information

Formula
BaU2AgTe5
Alex-ID
agm005176643
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
565.70
ų
Cell a
8.3317
Å
Cell b
8.3317
Å
Cell c
10.0558
Å
α angle
114.47
°
β angle
114.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2AgTe5
Ba
2.00 · 11.1%
U
4.00 · 22.2%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.7729
eV/atom
Corrected total energy
-100.0293
eV
Raw total energy
-100.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
19.2057
Total magnetisation
9.9898
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

BaU2Te5 Ag

Computed at

2023-01-06 12:44:58.531852

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: agm005176643).

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 agm005176643
data_agm005176643
_cell_length_a     8.33170
_cell_length_b     8.33170
_cell_length_c     10.05581
_cell_angle_alpha  114.47354
_cell_angle_beta   114.47354
_cell_angle_gamma  90.00000
_cell_volume       565.69996
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  U1 U 0.14309 0.35691 0.00000 1.00000
  U2 U 0.64309 0.14309 1.00000 1.00000
  U3 U 0.35691 0.85691 0.00000 1.00000
  U4 U 0.85691 0.64309 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.96619 0.46619 0.25321 1.00000
  Te2 Te 0.71298 0.21298 0.74679 1.00000
  Te3 Te 0.03381 0.53381 0.74679 1.00000
  Te4 Te 0.21298 0.03381 0.74679 1.00000
  Te5 Te 0.53381 0.71298 0.74679 1.00000
  Te6 Te 0.78702 0.96619 0.25321 1.00000
  Te7 Te 0.46619 0.28702 0.25321 1.00000
  Te8 Te 0.28702 0.78702 0.25321 1.00000
  Te9 Te 0.50000 0.50000 0.00000 1.00000
  Te10 Te 0.00000 0.00000 0.00000 1.00000
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