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Zr2Si4Tc3

Alexandria ALEX

Alex-ID: agm005679531 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr2Si4Tc3
Alex-ID
agm005679531
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
275.03
ų
Cell a
6.6824
Å
Cell b
6.6505
Å
Cell c
6.6118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Si4Tc3
Zr
4.00 · 22.2%
Si
8.00 · 44.4%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.7563
eV/atom
Corrected total energy
-153.3858
eV
Raw total energy
-153.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

ZrSi Si7Tc4 ZrSiTc

Computed at

2023-06-28 09:19:21.528981

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: agm005679531).

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 agm005679531
data_agm005679531
_cell_length_a     6.68244
_cell_length_b     6.65048
_cell_length_c     6.61182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.61336
_cell_volume       275.02672
_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
  Zr1 Zr 0.56595 0.19237 0.33276 1.00000
  Zr2 Zr 0.93405 0.80763 0.83276 1.00000
  Zr3 Zr 0.43405 0.80763 0.66724 1.00000
  Zr4 Zr 0.06595 0.19237 0.16724 1.00000
  Si1 Si 0.86900 0.09495 0.55152 1.00000
  Si2 Si 0.63100 0.90505 0.05152 1.00000
  Si3 Si 0.13100 0.90505 0.44848 1.00000
  Si4 Si 0.36900 0.09495 0.94848 1.00000
  Si5 Si 0.86785 0.50884 0.13752 1.00000
  Si6 Si 0.63215 0.49116 0.63752 1.00000
  Si7 Si 0.13215 0.49116 0.86248 1.00000
  Si8 Si 0.36785 0.50884 0.36248 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.75453 0.23774 0.85179 1.00000
  Tc4 Tc 0.74547 0.76226 0.35179 1.00000
  Tc5 Tc 0.24547 0.76226 0.14821 1.00000
  Tc6 Tc 0.25453 0.23774 0.64821 1.00000
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