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Pr3Tl2Ir

Alexandria ALEX

Alex-ID: agm003419035 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Tl2Ir
Alex-ID
agm003419035
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
367.06
ų
Cell a
5.5758
Å
Cell b
7.7905
Å
Cell c
9.7287
Å
α angle
113.85
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tl2Ir
Pr
6.00 · 50.0%
Tl
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.3940
eV/atom
Corrected total energy
-60.6191
eV
Raw total energy
-60.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.8084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_985_spg65

Decomposition

Pr2TlIr PrTl

Computed at

2022-02-14 00:25:53.998706

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: agm003419035).

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 agm003419035
data_agm003419035
_cell_length_a     5.57579
_cell_length_b     7.79052
_cell_length_c     9.72868
_cell_angle_alpha  113.84792
_cell_angle_beta   106.65240
_cell_angle_gamma  90.00000
_cell_volume       367.05531
_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 0.50067 0.25000 1.00000 1.00000
  Pr2 Pr 0.49933 0.75000 0.00000 1.00000
  Pr3 Pr 0.12939 0.13036 0.25880 1.00000
  Pr4 Pr 0.87059 0.36964 0.74120 1.00000
  Pr5 Pr 0.12941 0.63036 0.25880 1.00000
  Pr6 Pr 0.87061 0.86964 0.74120 1.00000
  Tl1 Tl 0.69503 0.44294 0.39016 1.00000
  Tl2 Tl 0.69513 0.94294 0.39016 1.00000
  Tl3 Tl 0.30487 0.05706 0.60984 1.00000
  Tl4 Tl 0.30497 0.55706 0.60984 1.00000
  Ir1 Ir 0.99936 0.75000 1.00000 1.00000
  Ir2 Ir 0.00064 0.25000 0.00000 1.00000
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