Navigation

HEAS Data Platform · Materials Science Database

PrMg11Tl

Alexandria ALEX

Alex-ID: agm005703929 · Space group: C2/m (#12)

Basic Information

Formula
PrMg11Tl
Alex-ID
agm005703929
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.89
ų
Cell a
5.9524
Å
Cell b
7.7996
Å
Cell c
7.8607
Å
α angle
81.96
°
β angle
67.75
°
γ angle
68.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg11Tl
Pr
1.00 · 7.7%
Mg
11.00 · 84.6%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-25.5554
eV
Raw total energy
-25.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
4.5106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PrMgTl Mg

Computed at

2023-06-29 15:04:18.519785

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: agm005703929).

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 agm005703929
data_agm005703929
_cell_length_a     5.95241
_cell_length_b     7.79960
_cell_length_c     7.86068
_cell_angle_alpha  81.96202
_cell_angle_beta   67.75181
_cell_angle_gamma  68.32666
_cell_volume       313.89475
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.28477 0.21169 0.21264 1.00000
  Mg2 Mg 0.71523 0.78831 0.78736 1.00000
  Mg3 Mg 0.50259 0.78831 0.21264 1.00000
  Mg4 Mg 0.49741 0.21169 0.78736 1.00000
  Mg5 Mg 0.34572 0.64863 0.64608 1.00000
  Mg6 Mg 0.65428 0.35137 0.35392 1.00000
  Mg7 Mg 0.00819 0.35137 0.64608 1.00000
  Mg8 Mg 0.99181 0.64863 0.35392 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Get direct link