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CaSi2Tc

Alexandria ALEX

Alex-ID: agm005759834 · Space group: Pnma (#62)

Basic Information

Formula
CaSi2Tc
Alex-ID
agm005759834
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
292.49
ų
Cell a
3.8153
Å
Cell b
7.4601
Å
Cell c
10.2763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Tc
Ca
4.00 · 25.0%
Si
8.00 · 50.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.4555
eV/atom
Corrected total energy
-100.1437
eV
Raw total energy
-100.1437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
8.4949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1176_spg62

Decomposition

Ca2Si4Tc3 Si7Tc4 CaSi

Computed at

2023-07-13 12:03:12.745282

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: agm005759834).

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 agm005759834
data_agm005759834
_cell_length_a     3.81534
_cell_length_b     7.46010
_cell_length_c     10.27632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.49312
_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
  Ca1 Ca 0.75000 0.86235 0.12673 1.00000
  Ca2 Ca 0.25000 0.13765 0.87327 1.00000
  Ca3 Ca 0.75000 0.36235 0.37327 1.00000
  Ca4 Ca 0.25000 0.63765 0.62673 1.00000
  Si1 Si 0.75000 0.83115 0.80891 1.00000
  Si2 Si 0.25000 0.16885 0.19109 1.00000
  Si3 Si 0.75000 0.33115 0.69109 1.00000
  Si4 Si 0.25000 0.66885 0.30891 1.00000
  Si5 Si 0.75000 0.79563 0.42778 1.00000
  Si6 Si 0.25000 0.70437 0.92778 1.00000
  Si7 Si 0.75000 0.29563 0.07222 1.00000
  Si8 Si 0.25000 0.20437 0.57222 1.00000
  Tc1 Tc 0.25000 0.49453 0.10921 1.00000
  Tc2 Tc 0.25000 0.99453 0.39079 1.00000
  Tc3 Tc 0.75000 0.50547 0.89079 1.00000
  Tc4 Tc 0.75000 0.00547 0.60921 1.00000
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