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Li2Ac(TmIn)2

Alexandria ALEX

Alex-ID: agm004553232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ac(TmIn)2
Alex-ID
agm004553232
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.12
ų
Cell a
4.9424
Å
Cell b
4.9424
Å
Cell c
9.6096
Å
α angle
75.10
°
β angle
75.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(TmIn)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Tm
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-24.0139
eV
Raw total energy
-24.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

LiAcIn Li13In3 Tm2In Ac

Computed at

2022-06-22 06:02:35.674787

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: agm004553232).

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 agm004553232
data_agm004553232
_cell_length_a     4.94240
_cell_length_b     4.94240
_cell_length_c     9.60960
_cell_angle_alpha  75.09842
_cell_angle_beta   75.09842
_cell_angle_gamma  60.00000
_cell_volume       194.11846
_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
  Li1 Li 0.57852 0.57852 0.26445 1.00000
  Li2 Li 0.42148 0.42148 0.73555 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.13235 0.13235 0.60295 1.00000
  Tm2 Tm 0.86765 0.86765 0.39705 1.00000
  In1 In 0.74829 0.74829 0.75514 1.00000
  In2 In 0.25171 0.25171 0.24486 1.00000
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