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ScTcPt

Alexandria ALEX

Alex-ID: agm002017519 · Space group: Cm (#8)

Basic Information

Formula
ScTcPt
Alex-ID
agm002017519
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
203.51
ų
Cell a
5.5865
Å
Cell b
4.3789
Å
Cell c
9.3726
Å
α angle
90.00
°
β angle
117.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcPt
Sc
4.00 · 33.3%
Tc
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3501
eV/atom
Formation energy
-0.4587
eV/atom
Corrected total energy
-96.6462
eV
Raw total energy
-96.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2927_spg71

Decomposition

Tc ScPt

Computed at

2021-11-13 05:17:12.874715

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: agm002017519).

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 agm002017519
data_agm002017519
_cell_length_a     5.58655
_cell_length_b     4.37890
_cell_length_c     9.37256
_cell_angle_alpha  90.00000
_cell_angle_beta   117.42711
_cell_angle_gamma  90.00000
_cell_volume       203.50871
_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
  Sc1 Sc 0.95439 0.00000 0.19318 1.00000
  Sc2 Sc 0.95439 0.50000 0.69318 1.00000
  Sc3 Sc 0.37801 0.00000 0.86917 1.00000
  Sc4 Sc 0.37801 0.50000 0.36917 1.00000
  Tc1 Tc 0.90346 0.00000 0.89654 1.00000
  Tc2 Tc 0.90346 0.50000 0.39654 1.00000
  Tc3 Tc 0.12426 0.00000 0.50825 1.00000
  Tc4 Tc 0.12426 0.50000 0.00825 1.00000
  Pt1 Pt 0.64380 0.00000 0.56191 1.00000
  Pt2 Pt 0.64380 0.50000 0.06191 1.00000
  Pt3 Pt 0.45976 0.00000 0.20951 1.00000
  Pt4 Pt 0.45976 0.50000 0.70951 1.00000
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