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PrTlIn

Alexandria ALEX

Alex-ID: agm005657252 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrTlIn
Alex-ID
agm005657252
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.15
ų
Cell a
5.6210
Å
Cell b
6.6551
Å
Cell c
5.3922
Å
α angle
90.00
°
β angle
121.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTlIn
Pr
2.00 · 33.3%
Tl
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.3378
eV/atom
Corrected total energy
-21.8664
eV
Raw total energy
-21.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Pr3Tl5 PrTl3 Pr3In5

Computed at

2023-06-17 16:44:45.155169

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: agm005657252).

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 agm005657252
data_agm005657252
_cell_length_a     5.62103
_cell_length_b     6.65514
_cell_length_c     5.39219
_cell_angle_alpha  90.00000
_cell_angle_beta   121.41404
_cell_angle_gamma  90.00000
_cell_volume       172.14825
_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 0.66365 0.75000 0.82730 1.00000
  Pr2 Pr 0.33635 0.25000 0.17270 1.00000
  Tl1 Tl 0.32269 0.75000 0.14538 1.00000
  Tl2 Tl 0.67731 0.25000 0.85462 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
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