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Ac3Tm2Tl3

Alexandria ALEX

Alex-ID: agm003328892 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac3Tm2Tl3
Alex-ID
agm003328892
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.19
ų
Cell a
3.9906
Å
Cell b
5.7464
Å
Cell c
12.4163
Å
α angle
103.38
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tm2Tl3
Ac
3.00 · 37.5%
Tm
2.00 · 25.0%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-30.2386
eV
Raw total energy
-30.2386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.7895
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Ac2Tm3Tl4 Ac5Tl3 Ac

Computed at

2022-01-23 02:07:25.774277

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: agm003328892).

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 agm003328892
data_agm003328892
_cell_length_a     3.99059
_cell_length_b     5.74641
_cell_length_c     12.41630
_cell_angle_alpha  103.37986
_cell_angle_beta   99.24751
_cell_angle_gamma  90.00000
_cell_volume       273.19178
_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 0.62531 0.62531 0.25062 1.00000
  Ac2 Ac 0.37469 0.37469 0.74938 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.73682 0.23682 0.47365 1.00000
  Tm2 Tm 0.26318 0.76318 0.52635 1.00000
  Tl1 Tl 0.13222 0.13222 0.26445 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.86778 0.86778 0.73555 1.00000
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