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Ac3(YTl2)2

Alexandria ALEX

Alex-ID: agm005670045 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(YTl2)2
Alex-ID
agm005670045
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.37
ų
Cell a
5.1041
Å
Cell b
7.0706
Å
Cell c
9.6361
Å
α angle
75.81
°
β angle
74.64
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(YTl2)2
Ac
3.00 · 33.3%
Y
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.2981
eV/atom
Corrected total energy
-37.3991
eV
Raw total energy
-37.3991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Ac5Tl4 Ac2Y3Tl4

Computed at

2023-06-29 06:49:28.409765

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: agm005670045).

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 agm005670045
data_agm005670045
_cell_length_a     5.10406
_cell_length_b     7.07055
_cell_length_c     9.63609
_cell_angle_alpha  75.80516
_cell_angle_beta   74.64250
_cell_angle_gamma  68.84218
_cell_volume       308.37065
_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
  Ac1 Ac 0.36119 0.58701 0.69062 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.63881 0.41299 0.30938 1.00000
  Y1 Y 0.34859 0.98004 0.32278 1.00000
  Y2 Y 0.65141 0.01996 0.67722 1.00000
  Tl1 Tl 0.30731 0.34315 0.04222 1.00000
  Tl2 Tl 0.69269 0.65685 0.95778 1.00000
  Tl3 Tl 0.07636 0.25979 0.58749 1.00000
  Tl4 Tl 0.92364 0.74021 0.41251 1.00000
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