Navigation

HEAS Data Platform · Materials Science Database

Ca2TlAu3

Alexandria ALEX

Alex-ID: agm034653943 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca2TlAu3
Alex-ID
agm034653943
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
146.73
ų
Cell a
3.5875
Å
Cell b
4.7186
Å
Cell c
8.6678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TlAu3
Ca
2.00 · 33.3%
Tl
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.6019
eV/atom
Corrected total energy
-19.8142
eV
Raw total energy
-19.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
3.4068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_209_spg8

Decomposition

CaTlAu Ca3Au5 Tl

Computed at

2025-04-13 15:12:06

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: agm034653943).

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 agm034653943
data_agm034653943
_cell_length_a     3.58754
_cell_length_b     4.71856
_cell_length_c     8.66780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.72861
_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 0.00000 0.97634 1.00000
  Ca2 Ca 0.50000 0.50000 0.53718 1.00000
  Tl1 Tl 0.00000 0.00000 0.33055 1.00000
  Au1 Au 0.00000 0.50000 0.83792 1.00000
  Au2 Au 0.00000 0.50000 0.15620 1.00000
  Au3 Au 0.00000 0.00000 0.66180 1.00000
Get direct link