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Pr8Tl2Ir

Alexandria ALEX

Alex-ID: agm005949136 · Space group: Cm (#8)

Basic Information

Formula
Pr8Tl2Ir
Alex-ID
agm005949136
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.69
ų
Cell a
6.1335
Å
Cell b
9.4414
Å
Cell c
9.4414
Å
α angle
121.31
°
β angle
108.67
°
γ angle
108.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Tl2Ir
Pr
8.00 · 72.7%
Tl
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.2470
eV/atom
Corrected total energy
-54.5819
eV
Raw total energy
-54.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1047_spg44

Decomposition

Pr5Tl2Ir Pr

Computed at

2023-09-29 17:58:40

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: agm005949136).

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 agm005949136
data_agm005949136
_cell_length_a     6.13349
_cell_length_b     9.44143
_cell_length_c     9.44143
_cell_angle_alpha  121.31440
_cell_angle_beta   108.66732
_cell_angle_gamma  108.66732
_cell_volume       353.69454
_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 0.71439 0.41179 0.17855 1.00000
  Pr2 Pr 0.71439 0.17855 0.41179 1.00000
  Pr3 Pr 0.99444 0.14665 0.14665 1.00000
  Pr4 Pr 0.99848 0.21244 0.81543 1.00000
  Pr5 Pr 0.99848 0.81543 0.21244 1.00000
  Pr6 Pr 0.68370 0.65351 0.65351 1.00000
  Pr7 Pr 0.31760 0.90268 0.67332 1.00000
  Pr8 Pr 0.31760 0.67332 0.90268 1.00000
  Tl1 Tl 0.48012 0.71166 0.31257 1.00000
  Tl2 Tl 0.48012 0.31257 0.71166 1.00000
  Ir1 Ir 0.30033 0.01533 0.01533 1.00000
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