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Pm6Tl2Ni

Alexandria ALEX

Alex-ID: agm003489618 · Space group: P-62m (#189)

Basic Information

Formula
Pm6Tl2Ni
Alex-ID
agm003489618
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
265.03
ų
Cell a
3.7978
Å
Cell b
8.9770
Å
Cell c
8.9765
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tl2Ni
Pm
6.00 · 66.7%
Tl
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2615
eV/atom
Corrected total energy
-41.3736
eV
Raw total energy
-41.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4113
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Pm12TlNi5 Pm2Tl

Computed at

2022-03-10 07:57:01.185043

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: agm003489618).

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 agm003489618
data_agm003489618
_cell_length_a     3.79782
_cell_length_b     8.97699
_cell_length_c     8.97654
_cell_angle_alpha  120.00164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.03170
_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
  Pm1 Pm 0.50000 0.59798 1.00000 1.00000
  Pm2 Pm 0.50000 0.40221 0.40230 1.00000
  Pm3 Pm 0.50000 0.99991 0.59770 1.00000
  Pm4 Pm 0.00000 0.23489 0.00000 1.00000
  Pm5 Pm 0.00000 0.76515 0.76506 1.00000
  Pm6 Pm 0.00000 0.00009 0.23494 1.00000
  Tl1 Tl 0.00000 0.33331 0.66679 1.00000
  Tl2 Tl 0.00000 0.66652 0.33321 1.00000
  Ni1 Ni 0.50000 0.99997 1.00000 1.00000
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