Navigation

HEAS Data Platform · Materials Science Database

TaAlCrCdAu

Alexandria ALEX

Alex-ID: agm002019736 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
TaAlCrCdAu
Alex-ID
agm002019736
Elements
5
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
167.05
ų
Cell a
3.2504
Å
Cell b
3.2504
Å
Cell c
15.8120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAlCrCdAu
Cr
2.00 · 20.0%
Cd
2.00 · 20.0%
Au
2.00 · 20.0%
Al
2.00 · 20.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-59.4062
eV
Raw total energy
-59.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1922
Total magnetisation
0.1474
μB

Additional Information

Prototype ID

ABCDE_12_spg107

Decomposition

Ta2Al3Au AlAu Al(Cd4Au3)2 Ta2AlCr3 Ta3Au2

Computed at

2021-09-23 17:47:22

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: agm002019736).

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 agm002019736
data_agm002019736
_cell_length_a     3.25036
_cell_length_b     3.25036
_cell_length_c     15.81197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.05134
_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
  Cr1 Cr 0.00000 0.00000 0.11852 1.00000
  Cr2 Cr 0.50000 0.50000 0.61852 1.00000
  Cd1 Cd 0.00000 0.00000 0.92052 1.00000
  Cd2 Cd 0.50000 0.50000 0.42052 1.00000
  Au1 Au 0.00000 0.00000 0.30233 1.00000
  Au2 Au 0.50000 0.50000 0.80233 1.00000
  Al1 Al 0.00000 0.00000 0.71395 1.00000
  Al2 Al 0.50000 0.50000 0.21395 1.00000
  Ta1 Ta 0.00000 0.00000 0.54320 1.00000
  Ta2 Ta 0.50000 0.50000 0.04320 1.00000
Get direct link