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BaTlAg2

Alexandria ALEX

Alex-ID: agm005679768 · Space group: Pnma (#62)

Basic Information

Formula
BaTlAg2
Alex-ID
agm005679768
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
456.05
ų
Cell a
4.7336
Å
Cell b
8.3459
Å
Cell c
11.5438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlAg2
Ba
4.00 · 25.0%
Tl
4.00 · 25.0%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2163
eV/atom
Corrected total energy
-43.4268
eV
Raw total energy
-43.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2104_spg14

Decomposition

BaAg5 BaAg2 BaTl2

Computed at

2023-07-11 19:28:16.871396

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: agm005679768).

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 agm005679768
data_agm005679768
_cell_length_a     4.73365
_cell_length_b     8.34587
_cell_length_c     11.54379
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.05374
_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 0.75000 0.72705 0.31167 1.00000
  Ba2 Ba 0.75000 0.22705 0.18833 1.00000
  Ba3 Ba 0.25000 0.27295 0.68833 1.00000
  Ba4 Ba 0.25000 0.77295 0.81167 1.00000
  Tl1 Tl 0.25000 0.05287 0.39217 1.00000
  Tl2 Tl 0.75000 0.94713 0.60783 1.00000
  Tl3 Tl 0.25000 0.55287 0.10783 1.00000
  Tl4 Tl 0.75000 0.44713 0.89217 1.00000
  Ag1 Ag 0.75000 0.75693 0.02635 1.00000
  Ag2 Ag 0.25000 0.24307 0.97365 1.00000
  Ag3 Ag 0.75000 0.25693 0.47365 1.00000
  Ag4 Ag 0.25000 0.74307 0.52635 1.00000
  Ag5 Ag 0.75000 0.06356 0.91315 1.00000
  Ag6 Ag 0.25000 0.43644 0.41315 1.00000
  Ag7 Ag 0.75000 0.56356 0.58685 1.00000
  Ag8 Ag 0.25000 0.93644 0.08685 1.00000
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