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AcTm5In6

Alexandria ALEX

Alex-ID: agm006116084 · Space group: C2/m (#12)

Basic Information

Formula
AcTm5In6
Alex-ID
agm006116084
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.31
ų
Cell a
5.4443
Å
Cell b
7.3774
Å
Cell c
9.2709
Å
α angle
113.44
°
β angle
105.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTm5In6
Ac
1.00 · 8.3%
Tm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3826
eV/atom
Corrected total energy
-47.6754
eV
Raw total energy
-47.6754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.7411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Tm5In4 Ac3In5 TmIn

Computed at

2023-09-17 05:45:44.386707

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: agm006116084).

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 agm006116084
data_agm006116084
_cell_length_a     5.44430
_cell_length_b     7.37736
_cell_length_c     9.27095
_cell_angle_alpha  113.44492
_cell_angle_beta   105.76227
_cell_angle_gamma  89.99629
_cell_volume       326.30697
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.36548 0.84012 0.68026 1.00000
  Tm2 Tm 0.63594 0.66843 0.33683 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.36406 0.33157 0.66317 1.00000
  Tm5 Tm 0.63452 0.15988 0.31974 1.00000
  In1 In 0.14155 0.43766 0.35018 1.00000
  In2 In 0.14156 0.91261 0.35018 1.00000
  In3 In 0.50000 0.27587 0.00000 1.00000
  In4 In 0.50000 0.72413 1.00000 1.00000
  In5 In 0.85844 0.08739 0.64982 1.00000
  In6 In 0.85845 0.56234 0.64982 1.00000
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