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Pr4TlPt

Alexandria ALEX

Alex-ID: agm003744136 · Space group: C2/c (#15)

Basic Information

Formula
Pr4TlPt
Alex-ID
agm003744136
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.52
ų
Cell a
6.0447
Å
Cell b
8.9396
Å
Cell c
8.4499
Å
α angle
114.59
°
β angle
101.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TlPt
Pr
8.00 · 66.7%
Tl
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.4528
eV/atom
Corrected total energy
-60.6142
eV
Raw total energy
-60.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
13.7222
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pr5Tl3 Pr7Pt3

Computed at

2022-04-18 21:32:10.485689

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: agm003744136).

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 agm003744136
data_agm003744136
_cell_length_a     6.04469
_cell_length_b     8.93960
_cell_length_c     8.44992
_cell_angle_alpha  114.59250
_cell_angle_beta   101.00154
_cell_angle_gamma  108.38534
_cell_volume       365.51911
_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 0.06206 0.20173 0.84446 1.00000
  Pr2 Pr 0.76800 0.70007 0.62609 1.00000
  Pr3 Pr 0.28241 0.64273 0.84446 1.00000
  Pr4 Pr 0.35809 0.92602 0.62609 1.00000
  Pr5 Pr 0.64191 0.07398 0.37391 1.00000
  Pr6 Pr 0.71759 0.35727 0.15554 1.00000
  Pr7 Pr 0.23200 0.29993 0.37391 1.00000
  Pr8 Pr 0.93794 0.79827 0.15554 1.00000
  Tl1 Tl 0.36723 0.61723 0.23447 1.00000
  Tl2 Tl 0.63277 0.38277 0.76553 1.00000
  Pt1 Pt 0.25188 0.00188 0.00376 1.00000
  Pt2 Pt 0.74812 0.99812 0.99624 1.00000
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