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Ac2Tm12Au7

Alexandria ALEX

Alex-ID: agm005668245 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ac2Tm12Au7
Alex-ID
agm005668245
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
570.75
ų
Cell a
4.8593
Å
Cell b
11.6458
Å
Cell c
11.6458
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tm12Au7
Ac
2.00 · 9.5%
Tm
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-97.7592
eV
Raw total energy
-97.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Tm2Au Ac7Au3 TmAu

Computed at

2023-06-21 09:32:01.737536

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: agm005668245).

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 agm005668245
data_agm005668245
_cell_length_a     4.85933
_cell_length_b     11.64581
_cell_length_c     11.64581
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.75114
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Tm1 Tm 0.50000 0.88506 0.60253 1.00000
  Tm2 Tm 0.50000 0.71746 0.11494 1.00000
  Tm3 Tm 0.50000 0.39747 0.28254 1.00000
  Tm4 Tm 0.50000 0.23132 0.78334 1.00000
  Tm5 Tm 0.50000 0.55202 0.76868 1.00000
  Tm6 Tm 0.50000 0.21666 0.44798 1.00000
  Tm7 Tm 0.00000 0.05464 0.54124 1.00000
  Tm8 Tm 0.00000 0.48660 0.94535 1.00000
  Tm9 Tm 0.00000 0.45876 0.51340 1.00000
  Tm10 Tm 0.00000 0.77614 0.73831 1.00000
  Tm11 Tm 0.00000 0.96217 0.22386 1.00000
  Tm12 Tm 0.00000 0.26169 0.03783 1.00000
  Au1 Au 0.00000 0.33333 0.66667 1.00000
  Au2 Au 0.00000 0.03629 0.77591 1.00000
  Au3 Au 0.00000 0.73962 0.96371 1.00000
  Au4 Au 0.00000 0.22409 0.26038 1.00000
  Au5 Au 0.50000 0.62094 0.55948 1.00000
  Au6 Au 0.50000 0.93855 0.37906 1.00000
  Au7 Au 0.50000 0.44052 0.06145 1.00000
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