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Tb5TmPt6

Alexandria ALEX

Alex-ID: agm006135609 · Space group: Immm (#71)

Basic Information

Formula
Tb5TmPt6
Alex-ID
agm006135609
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.96
ų
Cell a
4.9667
Å
Cell b
6.9414
Å
Cell c
8.5807
Å
α angle
66.14
°
β angle
73.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5TmPt6
Tm
1.00 · 8.3%
Tb
5.00 · 41.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-78.4448
eV
Raw total energy
-78.4448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.1289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmPt TbPt

Computed at

2023-09-10 01:52:20.102370

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: agm006135609).

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 agm006135609
data_agm006135609
_cell_length_a     4.96673
_cell_length_b     6.94139
_cell_length_c     8.58073
_cell_angle_alpha  66.14163
_cell_angle_beta   73.36660
_cell_angle_gamma  89.99985
_cell_volume       256.95679
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66669 0.16657 0.66685 1.00000
  Tb2 Tb 0.33282 0.33341 0.33321 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66718 0.66659 0.66679 1.00000
  Tb5 Tb 0.33331 0.83343 0.33315 1.00000
  Pt1 Pt 0.83548 0.58883 0.32735 1.00000
  Pt2 Pt 0.83550 0.08376 0.32738 1.00000
  Pt3 Pt 0.50002 0.75479 0.99999 1.00000
  Pt4 Pt 0.49998 0.24521 0.00001 1.00000
  Pt5 Pt 0.16450 0.91624 0.67262 1.00000
  Pt6 Pt 0.16452 0.41117 0.67265 1.00000
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