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Sc2SiTc5B2

Alexandria ALEX

Alex-ID: agm005132959 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2SiTc5B2
Alex-ID
agm005132959
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.07
ų
Cell a
3.1222
Å
Cell b
9.3006
Å
Cell c
9.3006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SiTc5B2
Sc
4.00 · 20.0%
Si
2.00 · 10.0%
Tc
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.4190
eV/atom
Corrected total energy
-174.9211
eV
Raw total energy
-174.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6154
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc5Tc24 Sc2Si4Tc3 Tc7B3 Sc2Tc3B4

Computed at

2022-07-14 14:28:32.366239

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: agm005132959).

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 agm005132959
data_agm005132959
_cell_length_a     3.12219
_cell_length_b     9.30060
_cell_length_c     9.30060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.07297
_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 0.67257 0.17257 1.00000
  Sc2 Sc 0.00000 0.32743 0.82743 1.00000
  Sc3 Sc 0.00000 0.17257 0.32743 1.00000
  Sc4 Sc 0.00000 0.82743 0.67257 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.50000 0.20572 0.06614 1.00000
  Tc2 Tc 0.50000 0.79428 0.93386 1.00000
  Tc3 Tc 0.50000 0.06614 0.79428 1.00000
  Tc4 Tc 0.50000 0.70572 0.43386 1.00000
  Tc5 Tc 0.50000 0.93386 0.20572 1.00000
  Tc6 Tc 0.50000 0.29428 0.56614 1.00000
  Tc7 Tc 0.50000 0.56614 0.70572 1.00000
  Tc8 Tc 0.50000 0.43386 0.29428 1.00000
  Tc9 Tc 0.50000 0.50000 0.00000 1.00000
  Tc10 Tc 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12722 0.62722 1.00000
  B2 B 0.00000 0.87278 0.37278 1.00000
  B3 B 0.00000 0.62722 0.87278 1.00000
  B4 B 0.00000 0.37278 0.12722 1.00000
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