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ScTcNi

Alexandria ALEX

Alex-ID: agm005696668 · Space group: Imma (#74)

Basic Information

Formula
ScTcNi
Alex-ID
agm005696668
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
93.26
ų
Cell a
4.8896
Å
Cell b
5.1644
Å
Cell c
5.1644
Å
α angle
58.32
°
β angle
61.75
°
γ angle
61.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcNi
Sc
2.00 · 33.3%
Tc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-47.1121
eV
Raw total energy
-47.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.4537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

ScTc2 ScNi2

Computed at

2023-06-18 09:34:52.190403

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: agm005696668).

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 agm005696668
data_agm005696668
_cell_length_a     4.88955
_cell_length_b     5.16444
_cell_length_c     5.16444
_cell_angle_alpha  58.32325
_cell_angle_beta   61.74563
_cell_angle_gamma  61.74564
_cell_volume       93.26087
_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 0.87807 0.37193 0.37193 1.00000
  Sc2 Sc 0.12193 0.62807 0.62807 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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