Navigation

HEAS Data Platform · Materials Science Database

PrTlNi

Alexandria ALEX

Alex-ID: agm002227264 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PrTlNi
Alex-ID
agm002227264
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
210.52
ų
Cell a
4.6965
Å
Cell b
7.1944
Å
Cell c
7.1944
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTlNi
Pr
3.00 · 33.3%
Ni
3.00 · 33.3%
Tl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-39.4709
eV
Raw total energy
-39.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
8.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Pr2TlNi2 Pr5Ni19 PrTl3

Computed at

2018-07-08 08:24:08

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: agm002227264).

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 agm002227264
data_agm002227264
_cell_length_a     4.69650
_cell_length_b     7.19438
_cell_length_c     7.19438
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.51955
_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 0.44084 1.00000 1.00000
  Pr2 Pr 0.00000 0.55916 0.55916 1.00000
  Pr3 Pr 0.00000 1.00000 0.44084 1.00000
  Ni1 Ni 0.50000 0.00000 0.78834 1.00000
  Ni2 Ni 0.50000 0.78834 0.00000 1.00000
  Ni3 Ni 0.50000 0.21166 0.21166 1.00000
  Tl1 Tl 0.50000 0.66667 0.33333 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.50000 0.33333 0.66667 1.00000
Get direct link