Navigation

HEAS Data Platform · Materials Science Database

CaSiTc2C

Alexandria ALEX

Alex-ID: agm024262746 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaSiTc2C
Alex-ID
agm024262746
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.25
ų
Cell a
5.8142
Å
Cell b
5.8142
Å
Cell c
7.2522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSiTc2C
Ca
2.00 · 20.0%
Si
2.00 · 20.0%
Tc
4.00 · 40.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.3070
eV/atom
Corrected total energy
-77.8323
eV
Raw total energy
-77.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
5.9492
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Ca(SiTc2)2 Ca2Si2Tc2C Ca2Tc2C3 C

Computed at

2024-10-03 10:52:59.912099

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: agm024262746).

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 agm024262746
data_agm024262746
_cell_length_a     5.81419
_cell_length_b     5.81419
_cell_length_c     7.25221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.79583
_cell_volume       158.25345
_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 0.54311 0.45689 0.75000 1.00000
  Ca2 Ca 0.45689 0.54311 0.25000 1.00000
  Si1 Si 0.26965 0.73035 0.75000 1.00000
  Si2 Si 0.73035 0.26965 0.25000 1.00000
  Tc1 Tc 0.82934 0.17066 0.93926 1.00000
  Tc2 Tc 0.17066 0.82934 0.06074 1.00000
  Tc3 Tc 0.82934 0.17066 0.56074 1.00000
  Tc4 Tc 0.17066 0.82934 0.43926 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
Get direct link