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ScTcIr

Alexandria ALEX

Alex-ID: agm002017500 · Space group: P-3m1 (#164)

Basic Information

Formula
ScTcIr
Alex-ID
agm002017500
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.10
ų
Cell a
4.5515
Å
Cell b
4.5515
Å
Cell c
5.3563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcIr
Sc
2.00 · 33.3%
Tc
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2973
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-53.3799
eV
Raw total energy
-53.3799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.4589
Total magnetisation
0.5772
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Tc ScIr

Computed at

2021-11-13 05:09:32.814236

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: agm002017500).

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 agm002017500
data_agm002017500
_cell_length_a     4.55151
_cell_length_b     4.55151
_cell_length_c     5.35630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.09642
_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 0.33333 0.66667 0.16262 1.00000
  Sc2 Sc 0.66666 0.33333 0.83738 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.65647 1.00000
  Ir2 Ir 0.66666 0.33333 0.34353 1.00000
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