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Ba4Tl2P

Alexandria ALEX

Alex-ID: agm005996837 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Tl2P
Alex-ID
agm005996837
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.40
ų
Cell a
4.6235
Å
Cell b
8.1999
Å
Cell c
8.9504
Å
α angle
73.62
°
β angle
75.03
°
γ angle
73.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl2P
Ba
4.00 · 57.1%
Tl
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-21.6589
eV
Raw total energy
-21.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8197
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_1382_spg12

Decomposition

Ba2Tl Ba3P2 BaTl

Computed at

2023-10-14 14:22:13

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: agm005996837).

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 agm005996837
data_agm005996837
_cell_length_a     4.62349
_cell_length_b     8.19992
_cell_length_c     8.95044
_cell_angle_alpha  73.61811
_cell_angle_beta   75.03179
_cell_angle_gamma  73.62497
_cell_volume       306.40307
_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 0.08317 0.19633 0.63733 1.00000
  Ba2 Ba 0.91683 0.80367 0.36267 1.00000
  Ba3 Ba 0.33876 0.25251 0.06998 1.00000
  Ba4 Ba 0.66124 0.74749 0.93002 1.00000
  Tl1 Tl 0.38325 0.56866 0.66483 1.00000
  Tl2 Tl 0.61675 0.43134 0.33517 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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