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Pr6Mg5Tl

Alexandria ALEX

Alex-ID: agm006111232 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6Mg5Tl
Alex-ID
agm006111232
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.18
ų
Cell a
5.5375
Å
Cell b
7.8097
Å
Cell c
8.7768
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Mg5Tl
Pr
6.00 · 50.0%
Mg
5.00 · 41.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-40.9905
eV
Raw total energy
-40.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pr6Mg5Tl

Computed at

2023-08-31 14:30:51.598041

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: agm006111232).

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 agm006111232
data_agm006111232
_cell_length_a     5.53747
_cell_length_b     7.80973
_cell_length_c     8.77683
_cell_angle_alpha  90.00055
_cell_angle_beta   71.61147
_cell_angle_gamma  90.00173
_cell_volume       360.18350
_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 0.83317 0.74799 0.33366 1.00000
  Pr2 Pr 0.83317 0.25201 0.33366 1.00000
  Pr3 Pr 0.50000 0.25005 1.00000 1.00000
  Pr4 Pr 0.50000 0.74995 0.00000 1.00000
  Pr5 Pr 0.16683 0.74799 0.66634 1.00000
  Pr6 Pr 0.16683 0.25201 0.66634 1.00000
  Mg1 Mg 0.66658 0.50000 0.66684 1.00000
  Mg2 Mg 0.32940 1.00000 0.34119 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67060 0.00000 0.65881 1.00000
  Mg5 Mg 0.33342 0.50000 0.33316 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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