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SrTl2P

Alexandria ALEX

Alex-ID: agm005494996 · Space group: Cmcm (#63)

Basic Information

Formula
SrTl2P
Alex-ID
agm005494996
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
233.04
ų
Cell a
5.9287
Å
Cell b
5.9287
Å
Cell c
9.7586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2P
Sr
2.00 · 25.0%
Tl
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-26.0350
eV
Raw total energy
-26.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
3.6042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_199_spg11

Decomposition

Tl SrP

Computed at

2023-03-19 03:19:02.949935

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: agm005494996).

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 agm005494996
data_agm005494996
_cell_length_a     5.92867
_cell_length_b     5.92867
_cell_length_c     9.75862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.20272
_cell_volume       233.04115
_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 0.45337 0.54663 0.25000 1.00000
  Sr2 Sr 0.54663 0.45337 0.75000 1.00000
  Tl1 Tl 0.14902 0.85098 0.06246 1.00000
  Tl2 Tl 0.85098 0.14902 0.56246 1.00000
  Tl3 Tl 0.14902 0.85098 0.43754 1.00000
  Tl4 Tl 0.85098 0.14902 0.93754 1.00000
  P1 P 0.24733 0.75267 0.75000 1.00000
  P2 P 0.75267 0.24733 0.25000 1.00000
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