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Ac3TlTc

Alexandria ALEX

Alex-ID: agm005756281 · Space group: C2/m (#12)

Basic Information

Formula
Ac3TlTc
Alex-ID
agm005756281
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.44
ų
Cell a
4.1693
Å
Cell b
9.3825
Å
Cell c
9.4289
Å
α angle
91.60
°
β angle
90.00
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TlTc
Ac
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-50.8879
eV
Raw total energy
-50.8879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
13.0072
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Ac5Tl3 Ac Tc

Computed at

2023-07-08 03:39:22.537082

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: agm005756281).

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 agm005756281
data_agm005756281
_cell_length_a     4.16929
_cell_length_b     9.38246
_cell_length_c     9.42889
_cell_angle_alpha  91.60206
_cell_angle_beta   90.00203
_cell_angle_gamma  102.86132
_cell_volume       359.43963
_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 0.07047 0.17352 0.41244 1.00000
  Ac2 Ac 0.42031 0.87320 0.65931 1.00000
  Ac3 Ac 0.62364 0.28086 0.76225 1.00000
  Ac4 Ac 0.97350 0.98056 0.00911 1.00000
  Ac5 Ac 0.27218 0.57732 0.01370 1.00000
  Ac6 Ac 0.77181 0.57678 0.40785 1.00000
  Tl1 Tl 0.41480 0.86254 0.28708 1.00000
  Tl2 Tl 0.62920 0.29156 0.13447 1.00000
  Tc1 Tc 0.24115 0.51550 0.68988 1.00000
  Tc2 Tc 0.80279 0.63856 0.73168 1.00000
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