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Ba8TlPt2

Alexandria ALEX

Alex-ID: agm005995928 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8TlPt2
Alex-ID
agm005995928
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
630.67
ų
Cell a
6.5337
Å
Cell b
10.5576
Å
Cell c
10.5579
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8TlPt2
Ba
8.00 · 72.7%
Tl
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.2197
eV/atom
Corrected total energy
-32.3414
eV
Raw total energy
-32.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Ba2Tl Ba3Pt

Computed at

2023-09-24 17:03:11

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: agm005995928).

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 agm005995928
data_agm005995928
_cell_length_a     6.53366
_cell_length_b     10.55761
_cell_length_c     10.55789
_cell_angle_alpha  120.00569
_cell_angle_beta   90.00155
_cell_angle_gamma  90.00226
_cell_volume       630.67442
_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 0.24791 0.66666 0.33328 1.00000
  Ba2 Ba 0.75209 0.33334 0.66669 1.00000
  Ba3 Ba 0.74497 0.83036 0.16784 1.00000
  Ba4 Ba 0.25499 0.16787 0.33753 1.00000
  Ba5 Ba 0.25506 0.66253 0.83034 1.00000
  Ba6 Ba 0.25502 0.16965 0.83215 1.00000
  Ba7 Ba 0.74501 0.83212 0.66245 1.00000
  Ba8 Ba 0.74494 0.33747 0.16966 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Pt1 Pt 0.24931 0.33336 0.66671 1.00000
  Pt2 Pt 0.75069 0.66664 0.33327 1.00000
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