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Ac3(TlIr)2

Alexandria ALEX

Alex-ID: agm009092801 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3(TlIr)2
Alex-ID
agm009092801
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.05
ų
Cell a
11.7843
Å
Cell b
11.7843
Å
Cell c
4.2315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(TlIr)2
Ac
3.00 · 42.9%
Tl
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-38.0525
eV
Raw total energy
-38.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3773
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Ac2TlIr AcTl3 AcIr

Computed at

2024-05-04 06:43:32.645390

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: agm009092801).

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 agm009092801
data_agm009092801
_cell_length_a     11.78430
_cell_length_b     11.78430
_cell_length_c     4.23146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.05576
_cell_volume       210.05052
_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 0.67487 0.32513 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.32513 0.67487 0.50000 1.00000
  Tl1 Tl 0.91203 0.08797 0.00000 1.00000
  Tl2 Tl 0.08797 0.91203 0.00000 1.00000
  Ir1 Ir 0.78100 0.21900 0.00000 1.00000
  Ir2 Ir 0.21900 0.78100 0.00000 1.00000
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