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Tb2TlPt

Alexandria ALEX

Alex-ID: agm005657112 · Space group: Pmma (#51)

Basic Information

Formula
Tb2TlPt
Alex-ID
agm005657112
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
197.56
ų
Cell a
3.5888
Å
Cell b
7.1910
Å
Cell c
7.6553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TlPt
Tb
4.00 · 50.0%
Tl
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.7737
eV/atom
Corrected total energy
-41.6274
eV
Raw total energy
-41.6274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_277_spg51

Decomposition

Tb12TlPt7 Tb5(Tl2Pt)2 TbPt

Computed at

2023-07-13 15:40:10.874213

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: agm005657112).

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 agm005657112
data_agm005657112
_cell_length_a     3.58877
_cell_length_b     7.19102
_cell_length_c     7.65525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.55832
_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
  Tb1 Tb 0.50000 0.99543 0.21874 1.00000
  Tb2 Tb 0.50000 0.00457 0.78126 1.00000
  Tb3 Tb 0.50000 0.49543 0.78126 1.00000
  Tb4 Tb 0.50000 0.50457 0.21874 1.00000
  Tl1 Tl 0.00000 0.25000 0.49256 1.00000
  Tl2 Tl 0.00000 0.75000 0.50744 1.00000
  Pt1 Pt 0.00000 0.25000 0.02439 1.00000
  Pt2 Pt 0.00000 0.75000 0.97561 1.00000
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