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ScPa2TiTc4

Alexandria ALEX

Alex-ID: agm038809397 · Space group: R-3m (#166)

Basic Information

Formula
ScPa2TiTc4
Alex-ID
agm038809397
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.50
ų
Cell a
4.6301
Å
Cell b
4.6301
Å
Cell c
8.2841
Å
α angle
73.84
°
β angle
106.16
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa2TiTc4
Sc
1.00 · 12.5%
Pa
2.00 · 25.0%
Ti
1.00 · 12.5%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-77.5502
eV
Raw total energy
-77.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PaTc PaTi5Tc6 Sc2PaTc3

Computed at

2025-07-01 11:01:47

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: agm038809397).

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 agm038809397
data_agm038809397
_cell_length_a     4.63013
_cell_length_b     4.63013
_cell_length_c     8.28415
_cell_angle_alpha  73.83520
_cell_angle_beta   106.16480
_cell_angle_gamma  120.10097
_cell_volume       145.49904
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.75062 0.24938 0.75075 1.00000
  Pa2 Pa 0.24938 0.75062 0.24925 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.38367 0.61633 0.65201 1.00000
  Tc2 Tc 0.86970 0.13030 0.11081 1.00000
  Tc3 Tc 0.13030 0.86970 0.88919 1.00000
  Tc4 Tc 0.61633 0.38367 0.34799 1.00000
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