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Pr3TlS

Alexandria ALEX

Alex-ID: agm090407767 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr3TlS
Alex-ID
agm090407767
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.59
ų
Cell a
7.0145
Å
Cell b
7.0145
Å
Cell c
10.9075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TlS
Pr
6.00 · 60.0%
Tl
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1214
eV/atom
Corrected total energy
-52.9050
eV
Raw total energy
-51.5781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
9.6616
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Pr3TlS

Computed at

2025-03-24 12:04:57

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: agm090407767).

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 agm090407767
data_agm090407767
_cell_length_a     7.01448
_cell_length_b     7.01448
_cell_length_c     10.90751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.42158
_cell_volume       304.58501
_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
  Pr1 Pr 0.63784 0.36216 0.55418 1.00000
  Pr2 Pr 0.36216 0.63784 0.44582 1.00000
  Pr3 Pr 0.36216 0.63784 0.05418 1.00000
  Pr4 Pr 0.63784 0.36216 0.94582 1.00000
  Pr5 Pr 0.94427 0.05573 0.75000 1.00000
  Pr6 Pr 0.05573 0.94427 0.25000 1.00000
  Tl1 Tl 0.74748 0.25252 0.25000 1.00000
  Tl2 Tl 0.25252 0.74748 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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