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CaAc3Tl2

Alexandria ALEX

Alex-ID: agm003423331 · Space group: C2/m (#12)

Basic Information

Formula
CaAc3Tl2
Alex-ID
agm003423331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.22
ų
Cell a
5.7678
Å
Cell b
12.2007
Å
Cell c
8.9146
Å
α angle
129.17
°
β angle
90.00
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Tl2
Ca
2.00 · 16.7%
Ac
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-40.6086
eV
Raw total energy
-40.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
9.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_887_spg12

Decomposition

CaAcTl Ac5Tl3 Ac

Computed at

2022-02-12 17:18:43.216075

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: agm003423331).

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 agm003423331
data_agm003423331
_cell_length_a     5.76780
_cell_length_b     12.20072
_cell_length_c     8.91461
_cell_angle_alpha  129.16751
_cell_angle_beta   90.00000
_cell_angle_gamma  103.67248
_cell_volume       463.21756
_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 0.83935 0.67870 0.95394 1.00000
  Ca2 Ca 0.16065 0.32130 0.04606 1.00000
  Ac1 Ac 0.31794 0.63589 0.63782 1.00000
  Ac2 Ac 0.94125 0.88250 0.71107 1.00000
  Ac3 Ac 0.62544 0.25088 0.70811 1.00000
  Ac4 Ac 0.37456 0.74912 0.29189 1.00000
  Ac5 Ac 0.05875 0.11750 0.28893 1.00000
  Ac6 Ac 0.68206 0.36411 0.36218 1.00000
  Tl1 Tl 0.53374 0.06748 0.88289 1.00000
  Tl2 Tl 0.46626 0.93252 0.11711 1.00000
  Tl3 Tl 0.78186 0.56371 0.22257 1.00000
  Tl4 Tl 0.21814 0.43629 0.77743 1.00000
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