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Pr4HfU2Tl

Alexandria ALEX

Alex-ID: agm013440127 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr4HfU2Tl
Alex-ID
agm013440127
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.49
ų
Cell a
5.7349
Å
Cell b
5.7349
Å
Cell c
7.1297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HfU2Tl
Pr
4.00 · 50.0%
Hf
1.00 · 12.5%
U
2.00 · 25.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.5832
eV/atom
Formation energy
0.4775
eV/atom
Corrected total energy
-50.2114
eV
Raw total energy
-50.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
24.6718
Total magnetisation
6.4170
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Pr5Tl3 Pr U Hf

Computed at

2024-07-13 04:01:23.327457

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: agm013440127).

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 agm013440127
data_agm013440127
_cell_length_a     5.73493
_cell_length_b     5.73493
_cell_length_c     7.12972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.49258
_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 0.50000 0.00000 0.75111 1.00000
  Pr2 Pr 0.50000 0.00000 0.24889 1.00000
  Pr3 Pr 0.00000 0.50000 0.24889 1.00000
  Pr4 Pr 0.00000 0.50000 0.75111 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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