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Pr4Tl2Zn

Alexandria ALEX

Alex-ID: agm003448461 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Tl2Zn
Alex-ID
agm003448461
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.85
ų
Cell a
3.7916
Å
Cell b
7.6089
Å
Cell c
8.9040
Å
α angle
115.23
°
β angle
102.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tl2Zn
Pr
4.00 · 57.1%
Tl
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-26.2275
eV
Raw total energy
-26.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.1766
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C4_440_spg12

Decomposition

Pr5Tl4Zn Pr5Tl3 PrZn

Computed at

2022-03-01 05:01:23.988954

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: agm003448461).

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 agm003448461
data_agm003448461
_cell_length_a     3.79162
_cell_length_b     7.60886
_cell_length_c     8.90405
_cell_angle_alpha  115.22720
_cell_angle_beta   102.29328
_cell_angle_gamma  90.00000
_cell_volume       225.85275
_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 0.91258 0.26453 0.82516 1.00000
  Pr2 Pr 0.08742 0.73547 0.17484 1.00000
  Pr3 Pr 0.61989 0.32863 0.23977 1.00000
  Pr4 Pr 0.38011 0.67137 0.76023 1.00000
  Tl1 Tl 0.75647 0.81284 0.51295 1.00000
  Tl2 Tl 0.24353 0.18716 0.48705 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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