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CaTc2Au

Alexandria ALEX

Alex-ID: agm002812640 · Space group: I-42d (#122)

Basic Information

Formula
CaTc2Au
Alex-ID
agm002812640
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.04
ų
Cell a
7.9574
Å
Cell b
7.9574
Å
Cell c
6.1813
Å
α angle
49.93
°
β angle
49.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTc2Au
Ca
2.00 · 25.0%
Au
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2526
eV/atom
Formation energy
0.8474
eV/atom
Corrected total energy
-45.2436
eV
Raw total energy
-45.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0581
Total magnetisation
2.5456
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc CaAu

Computed at

2023-03-24 17:49:58.026315

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: agm002812640).

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 agm002812640
data_agm002812640
_cell_length_a     7.95738
_cell_length_b     7.95738
_cell_length_c     6.18131
_cell_angle_alpha  49.93433
_cell_angle_beta   49.93433
_cell_angle_gamma  90.00000
_cell_volume       162.03687
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.66080 0.12500 0.25000 1.00000
  Tc2 Tc 0.08920 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.33920 0.75000 1.00000
  Tc4 Tc 0.87500 0.91080 0.75000 1.00000
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