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ScTcIr

Alexandria ALEX

Alex-ID: agm002017496 · Space group: Cmmm (#65)

Basic Information

Formula
ScTcIr
Alex-ID
agm002017496
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.57
ų
Cell a
11.9578
Å
Cell b
4.0411
Å
Cell c
4.0885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcIr
Sc
4.00 · 33.3%
Tc
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3018
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-106.7061
eV
Raw total energy
-106.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.9152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5080_spg38

Decomposition

Tc ScIr

Computed at

2021-11-13 05:12:44.651773

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: agm002017496).

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 agm002017496
data_agm002017496
_cell_length_a     11.95782
_cell_length_b     4.04107
_cell_length_c     4.08852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.56691
_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
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.18564 0.00000 0.00000 1.00000
  Tc2 Tc 0.81436 0.00000 0.00000 1.00000
  Tc3 Tc 0.68564 0.50000 0.00000 1.00000
  Tc4 Tc 0.31436 0.50000 0.00000 1.00000
  Ir1 Ir 0.67511 0.00000 0.50000 1.00000
  Ir2 Ir 0.32489 0.00000 0.50000 1.00000
  Ir3 Ir 0.17511 0.50000 0.50000 1.00000
  Ir4 Ir 0.82489 0.50000 0.50000 1.00000
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