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TmPt5

Alexandria ALEX

Alex-ID: agm002245211 · Space group: Cmmm (#65)

Basic Information

Formula
TmPt5
Alex-ID
agm002245211
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.26
ų
Cell a
4.0491
Å
Cell b
4.0215
Å
Cell c
6.4810
Å
α angle
90.00
°
β angle
108.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPt5
Tm
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.6661
eV/atom
Corrected total energy
-38.9082
eV
Raw total energy
-38.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

TmPt3 Pt

Computed at

2018-06-29 14:09:11

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: agm002245211).

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 agm002245211
data_agm002245211
_cell_length_a     4.04909
_cell_length_b     4.02146
_cell_length_c     6.48098
_cell_angle_alpha  90.00000
_cell_angle_beta   108.18187
_cell_angle_gamma  90.00000
_cell_volume       100.26217
_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 1.00000 0.00000 1.00000 1.00000
  Pt1 Pt 0.33547 0.00000 0.67102 1.00000
  Pt2 Pt 0.66453 0.00000 0.32898 1.00000
  Pt3 Pt 0.50000 0.50000 1.00000 1.00000
  Pt4 Pt 0.82853 0.50000 0.65710 1.00000
  Pt5 Pt 0.17147 0.50000 0.34290 1.00000
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