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Sr4TlP

Alexandria ALEX

Alex-ID: agm005809264 · Space group: C2/c (#15)

Basic Information

Formula
Sr4TlP
Alex-ID
agm005809264
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
462.65
ų
Cell a
7.4928
Å
Cell b
8.7808
Å
Cell c
8.7808
Å
α angle
109.75
°
β angle
107.59
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TlP
Sr
8.00 · 66.7%
Tl
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.5351
eV/atom
Corrected total energy
-35.4897
eV
Raw total energy
-35.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
8.1187
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Sr2Tl Sr8Tl3 Sr3P2

Computed at

2023-07-31 02:52:19.565647

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: agm005809264).

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 agm005809264
data_agm005809264
_cell_length_a     7.49281
_cell_length_b     8.78078
_cell_length_c     8.78078
_cell_angle_alpha  109.75385
_cell_angle_beta   107.59223
_cell_angle_gamma  107.59225
_cell_volume       462.64590
_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
  Sr1 Sr 0.78642 0.65954 0.78024 1.00000
  Sr2 Sr 0.06822 0.94338 0.27570 1.00000
  Sr3 Sr 0.71358 0.21976 0.34046 1.00000
  Sr4 Sr 0.43178 0.72430 0.05662 1.00000
  Sr5 Sr 0.56822 0.27570 0.94338 1.00000
  Sr6 Sr 0.28642 0.78024 0.65954 1.00000
  Sr7 Sr 0.93178 0.05662 0.72430 1.00000
  Sr8 Sr 0.21358 0.34046 0.21976 1.00000
  Tl1 Tl 0.75000 0.63645 0.36355 1.00000
  Tl2 Tl 0.25000 0.36355 0.63645 1.00000
  P1 P 0.25000 0.99018 0.00982 1.00000
  P2 P 0.75000 0.00982 0.99018 1.00000
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