Navigation

HEAS Data Platform · Materials Science Database

Ac4TlRu2

Alexandria ALEX

Alex-ID: agm096370652 · Space group: P-1 (#2)

Basic Information

Formula
Ac4TlRu2
Alex-ID
agm096370652
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.15
ų
Cell a
4.3961
Å
Cell b
5.6195
Å
Cell c
9.8528
Å
α angle
77.23
°
β angle
85.54
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlRu2
Ac
4.00 · 57.1%
Tl
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-38.0210
eV
Raw total energy
-38.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4558_spg8

Decomposition

Ac5TlRu2 Ac3TlRu Ru

Computed at

2025-04-11 13:00:17

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: agm096370652).

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 agm096370652
data_agm096370652
_cell_length_a     4.39606
_cell_length_b     5.61947
_cell_length_c     9.85283
_cell_angle_alpha  77.23441
_cell_angle_beta   85.53823
_cell_angle_gamma  85.34215
_cell_volume       236.15052
_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 0.48020 0.89397 0.19497 1.00000
  Ac2 Ac 0.05745 0.68804 0.62468 1.00000
  Ac3 Ac 0.94245 0.31216 0.37540 1.00000
  Ac4 Ac 0.51981 0.10614 0.80498 1.00000
  Tl1 Tl 0.00010 0.49982 0.00001 1.00000
  Ru1 Ru 0.00002 0.99984 0.99995 1.00000
  Ru2 Ru 0.49998 0.00003 0.50001 1.00000
Get direct link