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TiCd3Au2

Alexandria ALEX

Alex-ID: agm012396499 · Space group: C2/m (#12)

Basic Information

Formula
TiCd3Au2
Alex-ID
agm012396499
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.14
ų
Cell a
8.1826
Å
Cell b
8.1826
Å
Cell c
10.3890
Å
α angle
67.88
°
β angle
112.12
°
γ angle
158.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd3Au2
Ti
2.00 · 16.7%
Cd
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.1644
eV/atom
Corrected total energy
-36.4141
eV
Raw total energy
-36.4141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.6995
Total magnetisation
2.0835
μB

Additional Information

Prototype ID

AB2C3_984_spg12

Decomposition

Cd3Au TiAu

Computed at

2025-04-14 15:13:54

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: agm012396499).

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 agm012396499
data_agm012396499
_cell_length_a     8.18263
_cell_length_b     8.18263
_cell_length_c     10.38899
_cell_angle_alpha  67.87717
_cell_angle_beta   112.12283
_cell_angle_gamma  158.62778
_cell_volume       234.13927
_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
  Ti1 Ti 0.06942 0.93058 0.44615 1.00000
  Ti2 Ti 0.93058 0.06942 0.55385 1.00000
  Cd1 Cd 0.74980 0.25020 0.62042 1.00000
  Cd2 Cd 0.25053 0.74947 0.87349 1.00000
  Cd3 Cd 0.92472 0.07528 0.05752 1.00000
  Cd4 Cd 0.07528 0.92472 0.94248 1.00000
  Cd5 Cd 0.74947 0.25053 0.12651 1.00000
  Cd6 Cd 0.25020 0.74980 0.37958 1.00000
  Au1 Au 0.58642 0.41358 0.68573 1.00000
  Au2 Au 0.41358 0.58642 0.31427 1.00000
  Au3 Au 0.41379 0.58621 0.77627 1.00000
  Au4 Au 0.58621 0.41379 0.22373 1.00000
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