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Ba2ThAgTe5

Alexandria ALEX

Alex-ID: agm005160002 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2ThAgTe5
Alex-ID
agm005160002
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
661.12
ų
Cell a
4.6141
Å
Cell b
10.4702
Å
Cell c
14.0296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ThAgTe5
Ba
4.00 · 22.2%
Th
2.00 · 11.1%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.1922
eV/atom
Corrected total energy
-81.1144
eV
Raw total energy
-81.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

BaTh2Te5 Ba(AgTe)2 BaTe BaThTe4

Computed at

2023-01-23 23:22:14.399869

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: agm005160002).

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 agm005160002
data_agm005160002
_cell_length_a     4.61411
_cell_length_b     10.47021
_cell_length_c     14.02964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.72927
_cell_volume       661.12285
_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 0.88251 0.76502 0.83298 1.00000
  Ba2 Ba 0.12018 0.24036 0.69117 1.00000
  Ba3 Ba 0.11749 0.23498 0.33298 1.00000
  Ba4 Ba 0.87982 0.75964 0.19117 1.00000
  Th1 Th 0.80754 0.61508 0.51894 1.00000
  Th2 Th 0.19246 0.38492 0.01894 1.00000
  Ag1 Ag 0.56295 0.12590 0.93467 1.00000
  Ag2 Ag 0.43705 0.87410 0.43467 1.00000
  Te1 Te 0.34479 0.68959 0.01201 1.00000
  Te2 Te 0.69633 0.39267 0.86406 1.00000
  Te3 Te 0.49953 0.99906 0.75831 1.00000
  Te4 Te 0.30021 0.60041 0.67073 1.00000
  Te5 Te 0.96321 0.92641 0.54110 1.00000
  Te6 Te 0.65521 0.31041 0.51201 1.00000
  Te7 Te 0.30367 0.60733 0.36406 1.00000
  Te8 Te 0.50047 0.00094 0.25831 1.00000
  Te9 Te 0.69979 0.39959 0.17073 1.00000
  Te10 Te 0.03679 0.07359 0.04110 1.00000
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