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TcPt10

Alexandria ALEX

Alex-ID: agm049907660 · Space group: C2/m (#12)

Basic Information

Formula
TcPt10
Alex-ID
agm049907660
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.03
ų
Cell a
7.4262
Å
Cell b
7.4262
Å
Cell c
6.2781
Å
α angle
75.68
°
β angle
75.68
°
γ angle
30.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPt10
Tc
1.00 · 9.1%
Pt
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-71.4916
eV
Raw total energy
-71.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
17.6653
Total magnetisation
0.2461
μB

Additional Information

Prototype ID

AB10_21_spg2

Decomposition

TcPt3 Pt

Computed at

2024-10-02 09:21:03.525031

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: agm049907660).

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 agm049907660
data_agm049907660
_cell_length_a     7.42615
_cell_length_b     7.42615
_cell_length_c     6.27808
_cell_angle_alpha  75.67587
_cell_angle_beta   75.67587
_cell_angle_gamma  30.73705
_cell_volume       171.02959
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.41105 0.41105 0.44518 1.00000
  Pt2 Pt 0.67949 0.67949 0.09331 1.00000
  Pt3 Pt 0.86632 0.86632 0.17413 1.00000
  Pt4 Pt 0.95560 0.95560 0.73204 1.00000
  Pt5 Pt 0.13368 0.13368 0.82587 1.00000
  Pt6 Pt 0.32051 0.32051 0.90669 1.00000
  Pt7 Pt 0.58895 0.58895 0.55482 1.00000
  Pt8 Pt 0.04440 0.04440 0.26796 1.00000
  Pt9 Pt 0.77384 0.77384 0.63362 1.00000
  Pt10 Pt 0.22616 0.22616 0.36638 1.00000
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