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Ba2UGeTe5

Alexandria ALEX

Alex-ID: agm005149504 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UGeTe5
Alex-ID
agm005149504
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
672.98
ų
Cell a
4.7307
Å
Cell b
10.2786
Å
Cell c
14.2220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UGeTe5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.9833
eV/atom
Corrected total energy
-88.6191
eV
Raw total energy
-88.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
14.3118
Total magnetisation
4.4064
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

BaU2Te5 BaTe GeTe

Computed at

2023-01-07 22:22:28.623695

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: agm005149504).

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 agm005149504
data_agm005149504
_cell_length_a     4.73066
_cell_length_b     10.27860
_cell_length_c     14.22201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.30425
_cell_volume       672.97907
_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 0.87136 0.74271 0.81259 1.00000
  Ba2 Ba 0.10895 0.21789 0.68245 1.00000
  Ba3 Ba 0.12864 0.25729 0.31259 1.00000
  Ba4 Ba 0.89105 0.78211 0.18245 1.00000
  U1 U 0.79274 0.58548 0.52062 1.00000
  U2 U 0.20726 0.41452 0.02062 1.00000
  Ge1 Ge 0.54931 0.09862 0.94645 1.00000
  Ge2 Ge 0.45069 0.90138 0.44645 1.00000
  Te1 Te 0.35897 0.71794 0.99997 1.00000
  Te2 Te 0.68202 0.36405 0.87558 1.00000
  Te3 Te 0.49430 0.98860 0.76288 1.00000
  Te4 Te 0.28522 0.57044 0.66243 1.00000
  Te5 Te 0.94306 0.88613 0.56099 1.00000
  Te6 Te 0.64103 0.28206 0.49997 1.00000
  Te7 Te 0.31798 0.63595 0.37558 1.00000
  Te8 Te 0.50570 0.01140 0.26288 1.00000
  Te9 Te 0.71478 0.42956 0.16243 1.00000
  Te10 Te 0.05694 0.11387 0.06099 1.00000
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