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Ac6YTm2

Alexandria ALEX

Alex-ID: agm005818751 · Space group: C2/m (#12)

Basic Information

Formula
Ac6YTm2
Alex-ID
agm005818751
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
756.18
ų
Cell a
9.4190
Å
Cell b
6.6565
Å
Cell c
12.7425
Å
α angle
108.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6YTm2
Ac
12.00 · 66.7%
Y
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
0.2042
eV/atom
Corrected total energy
-76.4384
eV
Raw total energy
-76.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3152_spg12

Decomposition

YTm2 Ac

Computed at

2023-07-10 17:30:18.304119

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: agm005818751).

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 agm005818751
data_agm005818751
_cell_length_a     9.41903
_cell_length_b     6.65645
_cell_length_c     12.74247
_cell_angle_alpha  108.82665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       756.17669
_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 0.99999 0.13077 0.80322 1.00000
  Ac2 Ac 0.30237 0.19784 0.40426 1.00000
  Ac3 Ac 0.19767 0.30209 0.09574 1.00000
  Ac4 Ac 0.69767 0.19791 0.40426 1.00000
  Ac5 Ac 0.80237 0.30216 0.09574 1.00000
  Ac6 Ac 0.49999 0.36923 0.69678 1.00000
  Ac7 Ac 0.00001 0.86923 0.19678 1.00000
  Ac8 Ac 0.69763 0.80216 0.59574 1.00000
  Ac9 Ac 0.80233 0.69791 0.90426 1.00000
  Ac10 Ac 0.30233 0.80209 0.59574 1.00000
  Ac11 Ac 0.19763 0.69784 0.90426 1.00000
  Ac12 Ac 0.50001 0.63077 0.30322 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50004 0.01733 0.13703 1.00000
  Tm2 Tm 0.00004 0.48267 0.36297 1.00000
  Tm3 Tm 0.99996 0.51733 0.63703 1.00000
  Tm4 Tm 0.49996 0.98267 0.86297 1.00000
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