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Ac4TcSn

Alexandria ALEX

Alex-ID: agm005805396 · Space group: C2/c (#15)

Basic Information

Formula
Ac4TcSn
Alex-ID
agm005805396
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.80
ų
Cell a
6.7628
Å
Cell b
8.5868
Å
Cell c
8.5869
Å
α angle
113.83
°
β angle
100.13
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TcSn
Ac
8.00 · 66.7%
Tc
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.2151
eV/atom
Corrected total energy
-64.1860
eV
Raw total energy
-64.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
11.7035
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Ac5Sn3 Ac Tc

Computed at

2023-07-31 13:29:44.491585

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: agm005805396).

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 agm005805396
data_agm005805396
_cell_length_a     6.76275
_cell_length_b     8.58676
_cell_length_c     8.58693
_cell_angle_alpha  113.83445
_cell_angle_beta   100.12822
_cell_angle_gamma  100.12679
_cell_volume       431.80408
_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 0.88351 0.64279 0.79003 1.00000
  Ac2 Ac 0.05045 0.94390 0.27850 1.00000
  Ac3 Ac 0.61649 0.20997 0.35722 1.00000
  Ac4 Ac 0.44955 0.72150 0.05610 1.00000
  Ac5 Ac 0.55045 0.27850 0.94390 1.00000
  Ac6 Ac 0.38351 0.79003 0.64278 1.00000
  Ac7 Ac 0.94955 0.05610 0.72150 1.00000
  Ac8 Ac 0.11649 0.35721 0.20997 1.00000
  Tc1 Tc 0.24999 0.00204 0.99797 1.00000
  Tc2 Tc 0.75001 0.99796 0.00203 1.00000
  Sn1 Sn 0.75000 0.62487 0.37513 1.00000
  Sn2 Sn 0.25000 0.37513 0.62487 1.00000
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