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CaTlAu10

Alexandria ALEX

Alex-ID: agm005595065 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CaTlAu10
Alex-ID
agm005595065
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
258.55
ų
Cell a
4.6636
Å
Cell b
5.6866
Å
Cell c
9.7493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlAu10
Ca
1.00 · 8.3%
Tl
1.00 · 8.3%
Au
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-39.6067
eV
Raw total energy
-39.6067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

TlAu CaAu6 Au

Computed at

2023-06-09 04:25:00.908023

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: agm005595065).

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 agm005595065
data_agm005595065
_cell_length_a     4.66362
_cell_length_b     5.68658
_cell_length_c     9.74927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.55119
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.33328 1.00000
  Au2 Au 0.00000 0.50000 0.83143 1.00000
  Au3 Au 0.00000 0.50000 0.16857 1.00000
  Au4 Au 0.00000 0.00000 0.66672 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.50000 0.24355 0.24143 1.00000
  Au8 Au 0.50000 0.75645 0.75857 1.00000
  Au9 Au 0.50000 0.75645 0.24143 1.00000
  Au10 Au 0.50000 0.24355 0.75857 1.00000
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