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Ba4TlP

Alexandria ALEX

Alex-ID: agm005809275 · Space group: C2/c (#15)

Basic Information

Formula
Ba4TlP
Alex-ID
agm005809275
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
539.53
ų
Cell a
7.9261
Å
Cell b
9.2476
Å
Cell c
9.2476
Å
α angle
110.13
°
β angle
107.68
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlP
Ba
8.00 · 66.7%
Tl
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.5259
eV/atom
Corrected total energy
-37.2456
eV
Raw total energy
-37.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
11.2663
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABC4_1389_spg15

Decomposition

Ba2P Ba2Tl

Computed at

2023-07-31 02:36:31.434235

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: agm005809275).

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 agm005809275
data_agm005809275
_cell_length_a     7.92610
_cell_length_b     9.24761
_cell_length_c     9.24761
_cell_angle_alpha  110.13034
_cell_angle_beta   107.68150
_cell_angle_gamma  107.68150
_cell_volume       539.52675
_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 0.79048 0.65978 0.78084 1.00000
  Ba2 Ba 0.07059 0.94482 0.27302 1.00000
  Ba3 Ba 0.70952 0.21916 0.34022 1.00000
  Ba4 Ba 0.42941 0.72698 0.05518 1.00000
  Ba5 Ba 0.57059 0.27302 0.94482 1.00000
  Ba6 Ba 0.29048 0.78084 0.65978 1.00000
  Ba7 Ba 0.92941 0.05518 0.72698 1.00000
  Ba8 Ba 0.20952 0.34022 0.21916 1.00000
  Tl1 Tl 0.75000 0.63566 0.36434 1.00000
  Tl2 Tl 0.25000 0.36434 0.63566 1.00000
  P1 P 0.25000 0.99736 0.00264 1.00000
  P2 P 0.75000 0.00264 0.99736 1.00000
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