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Tb2TlPt

Alexandria ALEX

Alex-ID: agm013436022 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2TlPt
Alex-ID
agm013436022
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.24
ų
Cell a
7.9101
Å
Cell b
7.9101
Å
Cell c
7.3068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.34
°

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
0.0286
eV/atom
Formation energy
-0.7848
eV/atom
Corrected total energy
-41.7165
eV
Raw total energy
-41.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.4598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Tb12TlPt7 Tb5(Tl2Pt)2 TbPt

Computed at

2025-01-01 09:56:01

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: agm013436022).

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 agm013436022
data_agm013436022
_cell_length_a     7.91013
_cell_length_b     7.91013
_cell_length_c     7.30679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.34008
_cell_volume       212.23661
_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 0.35785 0.64215 0.50318 1.00000
  Tb2 Tb 0.64215 0.35785 0.49682 1.00000
  Tb3 Tb 0.64215 0.35785 0.00318 1.00000
  Tb4 Tb 0.35785 0.64215 0.99682 1.00000
  Tl1 Tl 0.99972 0.00028 0.25000 1.00000
  Tl2 Tl 0.00028 0.99972 0.75000 1.00000
  Pt1 Pt 0.78979 0.21021 0.25000 1.00000
  Pt2 Pt 0.21021 0.78979 0.75000 1.00000
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