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HEAS Data Platform · Materials Science Database

Pm8TlNi2

Alexandria ALEX

Alex-ID: agm003535680 · Space group: C2/m (#12)

Basic Information

Formula
Pm8TlNi2
Alex-ID
agm003535680
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.87
ų
Cell a
5.5289
Å
Cell b
8.1478
Å
Cell c
8.1478
Å
α angle
115.43
°
β angle
97.71
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8TlNi2
Pm
8.00 · 72.7%
Tl
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-53.1732
eV
Raw total energy
-53.1732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Pm12TlNi5 Pm2Tl Pm

Computed at

2022-03-16 02:06:53.108724

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: agm003535680).

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 agm003535680
data_agm003535680
_cell_length_a     5.52895
_cell_length_b     8.14783
_cell_length_c     8.14783
_cell_angle_alpha  115.42801
_cell_angle_beta   97.70724
_cell_angle_gamma  97.70724
_cell_volume       320.87462
_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 0.93273 0.92075 0.66717 1.00000
  Pm2 Pm 0.93273 0.66717 0.92075 1.00000
  Pm3 Pm 0.30499 0.60421 0.60421 1.00000
  Pm4 Pm 0.50000 0.75192 0.24808 1.00000
  Pm5 Pm 0.50000 0.24808 0.75192 1.00000
  Pm6 Pm 0.69501 0.39579 0.39579 1.00000
  Pm7 Pm 0.06727 0.33283 0.07925 1.00000
  Pm8 Pm 0.06727 0.07925 0.33283 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.29890 0.70110 1.00000
  Ni2 Ni 0.00000 0.70110 0.29890 1.00000
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