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CaScTc2

Alexandria ALEX

Alex-ID: agm002812450 · Space group: I-42d (#122)

Basic Information

Formula
CaScTc2
Alex-ID
agm002812450
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.76
ų
Cell a
7.5769
Å
Cell b
7.5769
Å
Cell c
6.0213
Å
α angle
51.01
°
β angle
51.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScTc2
Sc
2.00 · 25.0%
Ca
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0832
eV/atom
Formation energy
0.8555
eV/atom
Corrected total energy
-51.2872
eV
Raw total energy
-51.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4544
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca ScTc2

Computed at

2023-03-24 17:46:40.355432

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: agm002812450).

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 agm002812450
data_agm002812450
_cell_length_a     7.57686
_cell_length_b     7.57686
_cell_length_c     6.02128
_cell_angle_alpha  51.01086
_cell_angle_beta   51.01086
_cell_angle_gamma  90.00000
_cell_volume       157.75893
_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 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.64487 0.12500 0.25000 1.00000
  Tc2 Tc 0.10513 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.35513 0.75000 1.00000
  Tc4 Tc 0.87500 0.89487 0.75000 1.00000
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