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Tm5(In2Pt)2

Alexandria ALEX

Alex-ID: agm005671685 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tm5(In2Pt)2
Alex-ID
agm005671685
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
522.43
ų
Cell a
3.5989
Å
Cell b
8.0286
Å
Cell c
18.0809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(In2Pt)2
Tm
10.00 · 45.5%
In
8.00 · 36.4%
Pt
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8056
eV/atom
Corrected total energy
-108.9486
eV
Raw total energy
-108.9486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Tm5(In2Pt)2

Computed at

2023-06-21 17:06:59.776731

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: agm005671685).

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 agm005671685
data_agm005671685
_cell_length_a     3.59886
_cell_length_b     8.02862
_cell_length_c     18.08089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.42720
_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 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.25463 0.22028 1.00000
  Tm4 Tm 0.00000 0.74537 0.77972 1.00000
  Tm5 Tm 0.00000 0.75463 0.27972 1.00000
  Tm6 Tm 0.00000 0.24537 0.72028 1.00000
  Tm7 Tm 0.00000 0.38396 0.41544 1.00000
  Tm8 Tm 0.00000 0.61604 0.58456 1.00000
  Tm9 Tm 0.00000 0.88396 0.08456 1.00000
  Tm10 Tm 0.00000 0.11604 0.91544 1.00000
  In1 In 0.50000 0.29082 0.56652 1.00000
  In2 In 0.50000 0.70918 0.43348 1.00000
  In3 In 0.50000 0.79082 0.93348 1.00000
  In4 In 0.50000 0.20918 0.06652 1.00000
  In5 In 0.50000 0.42488 0.85241 1.00000
  In6 In 0.50000 0.57512 0.14759 1.00000
  In7 In 0.50000 0.92488 0.64759 1.00000
  In8 In 0.50000 0.07512 0.35241 1.00000
  Pt1 Pt 0.50000 0.47116 0.30357 1.00000
  Pt2 Pt 0.50000 0.52884 0.69643 1.00000
  Pt3 Pt 0.50000 0.97116 0.19643 1.00000
  Pt4 Pt 0.50000 0.02884 0.80357 1.00000
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