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Pr6MgTl5

Alexandria ALEX

Alex-ID: agm006111229 · Space group: Immm (#71)

Basic Information

Formula
Pr6MgTl5
Alex-ID
agm006111229
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.63
ų
Cell a
5.5584
Å
Cell b
7.8539
Å
Cell c
9.6271
Å
α angle
114.07
°
β angle
106.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgTl5
Pr
6.00 · 50.0%
Mg
1.00 · 8.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-46.3262
eV
Raw total energy
-46.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4842
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr5Tl3 PrMgTl PrTl

Computed at

2023-09-17 18:58:02.360147

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: agm006111229).

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 agm006111229
data_agm006111229
_cell_length_a     5.55844
_cell_length_b     7.85388
_cell_length_c     9.62710
_cell_angle_alpha  114.07038
_cell_angle_beta   106.52562
_cell_angle_gamma  89.99996
_cell_volume       364.63331
_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 0.16837 0.41996 0.33681 1.00000
  Pr2 Pr 0.16836 0.91683 0.33680 1.00000
  Pr3 Pr 0.50002 0.25421 0.00001 1.00000
  Pr4 Pr 0.49998 0.74579 0.99999 1.00000
  Pr5 Pr 0.83164 0.08317 0.66320 1.00000
  Pr6 Pr 0.83163 0.58004 0.66319 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.34078 0.84116 0.68225 1.00000
  Tl2 Tl 0.66694 0.66709 0.33419 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.33306 0.33291 0.66581 1.00000
  Tl5 Tl 0.65922 0.15884 0.31775 1.00000
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