Navigation

HEAS Data Platform · Materials Science Database

AcDy12Tm7

Alexandria ALEX

Alex-ID: agm005797151 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
AcDy12Tm7
Alex-ID
agm005797151
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
729.04
ų
Cell a
9.8203
Å
Cell b
9.8203
Å
Cell c
9.8203
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy12Tm7
Ac
1.00 · 5.0%
Dy
12.00 · 60.0%
Tm
7.00 · 35.0%

Energy & Stability

Energy above hull
0.6918
eV/atom
Formation energy
0.6875
eV/atom
Corrected total energy
-76.9045
eV
Raw total energy
-76.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

Dy5Tm DyTm5 Ac

Computed at

2023-07-15 17:50:00.554754

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: agm005797151).

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 agm005797151
data_agm005797151
_cell_length_a     9.82029
_cell_length_b     9.82029
_cell_length_c     9.82029
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       729.03890
_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
  Dy1 Dy 0.46493 0.73288 0.73205 1.00000
  Dy2 Dy 0.00083 0.73288 0.26795 1.00000
  Dy3 Dy 0.53507 0.26712 0.26795 1.00000
  Dy4 Dy 0.99917 0.26712 0.73205 1.00000
  Dy5 Dy 0.73205 0.99917 0.26712 1.00000
  Dy6 Dy 0.73205 0.46493 0.73288 1.00000
  Dy7 Dy 0.26795 0.00083 0.73288 1.00000
  Dy8 Dy 0.26795 0.53507 0.26712 1.00000
  Dy9 Dy 0.73288 0.73205 0.46493 1.00000
  Dy10 Dy 0.26712 0.26795 0.53507 1.00000
  Dy11 Dy 0.73288 0.26795 0.00083 1.00000
  Dy12 Dy 0.26712 0.73205 0.99917 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.00000 0.50000 0.00000 1.00000
Get direct link