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HEAS Data Platform · Materials Science Database

PmTlNi2

Alexandria ALEX

Alex-ID: agm013580331 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
PmTlNi2
Alex-ID
agm013580331
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
153.49
ų
Cell a
4.0423
Å
Cell b
5.2107
Å
Cell c
7.2870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlNi2
Pm
2.00 · 25.0%
Tl
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-39.8519
eV
Raw total energy
-39.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_676_spg40

Decomposition

PmTl3 Pm2Ni7 Pm2TlNi2

Computed at

2024-09-30 15:15:53.858297

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: agm013580331).

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 agm013580331
data_agm013580331
_cell_length_a     4.04228
_cell_length_b     5.21068
_cell_length_c     7.28705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.48713
_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 0.25000 0.23196 1.00000
  Pm2 Pm 0.50000 0.75000 0.76804 1.00000
  Tl1 Tl 0.00000 0.75000 0.14908 1.00000
  Tl2 Tl 0.00000 0.25000 0.85092 1.00000
  Ni1 Ni 0.50000 0.75000 0.39722 1.00000
  Ni2 Ni 0.50000 0.25000 0.60278 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
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