Navigation

HEAS Data Platform · Materials Science Database

TmPt7

Alexandria ALEX

Alex-ID: agm002245212 · Space group: Fm-3m (#225)

Basic Information

Formula
TmPt7
Alex-ID
agm002245212
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
131.35
ų
Cell a
5.7058
Å
Cell b
5.7058
Å
Cell c
5.7058
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPt7
Tm
1.00 · 12.5%
Pt
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4651
eV/atom
Corrected total energy
-50.8087
eV
Raw total energy
-50.8087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

TmPt3 Pt

Computed at

2018-07-05 22:13:08

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: agm002245212).

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 agm002245212
data_agm002245212
_cell_length_a     5.70585
_cell_length_b     5.70585
_cell_length_c     5.70585
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       131.35475
_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
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000
  Pt6 Pt 0.00000 0.50000 0.50000 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link