Navigation

HEAS Data Platform · Materials Science Database

Ac4TlRuPb

Alexandria ALEX

Alex-ID: agm005057331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac4TlRuPb
Alex-ID
agm005057331
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
534.68
ų
Cell a
7.8588
Å
Cell b
7.8342
Å
Cell c
9.5321
Å
α angle
90.00
°
β angle
114.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TlRuPb
Ac
8.00 · 57.1%
Tl
2.00 · 14.3%
Ru
2.00 · 14.3%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-67.4898
eV
Raw total energy
-67.4898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ac4Pb3 Ac3Tl5 Ac3TlRu Ru

Computed at

2022-07-16 12:22:03.320784

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: agm005057331).

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 agm005057331
data_agm005057331
_cell_length_a     7.85876
_cell_length_b     7.83419
_cell_length_c     9.53211
_cell_angle_alpha  90.00000
_cell_angle_beta   114.34472
_cell_angle_gamma  90.00000
_cell_volume       534.68054
_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 0.92600 0.25000 0.85200 1.00000
  Ac2 Ac 0.42343 0.75000 0.84687 1.00000
  Ac3 Ac 0.07400 0.75000 0.14800 1.00000
  Ac4 Ac 0.57657 0.25000 0.15313 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  Ac6 Ac 0.00000 0.00000 0.50000 1.00000
  Ac7 Ac 0.50000 0.00000 0.50000 1.00000
  Ac8 Ac 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.11649 0.25000 0.23297 1.00000
  Tl2 Tl 0.88351 0.75000 0.76703 1.00000
  Ru1 Ru 0.24301 0.75000 0.48602 1.00000
  Ru2 Ru 0.75699 0.25000 0.51398 1.00000
  Pb1 Pb 0.61472 0.75000 0.22944 1.00000
  Pb2 Pb 0.38528 0.25000 0.77056 1.00000
Get direct link