Navigation

HEAS Data Platform · Materials Science Database

Ac(Tb2Dy)3

Alexandria ALEX

Alex-ID: agm003577667 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac(Tb2Dy)3
Alex-ID
agm003577667
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
669.71
ų
Cell a
9.0059
Å
Cell b
9.1172
Å
Cell c
9.1172
Å
α angle
116.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb2Dy)3
Ac
2.00 · 10.0%
Tb
12.00 · 60.0%
Dy
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-88.5422
eV
Raw total energy
-88.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
27.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_402_spg36

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2022-04-02 11:52:33.203397

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: agm003577667).

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 agm003577667
data_agm003577667
_cell_length_a     9.00591
_cell_length_b     9.11724
_cell_length_c     9.11724
_cell_angle_alpha  116.54146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       669.71405
_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 0.01874 0.22117 0.77883 1.00000
  Ac2 Ac 0.51874 0.77883 0.22117 1.00000
  Tb1 Tb 0.10479 0.80112 0.68480 1.00000
  Tb2 Tb 0.60479 0.68480 0.80112 1.00000
  Tb3 Tb 0.27503 0.53034 0.82336 1.00000
  Tb4 Tb 0.77503 0.82336 0.53034 1.00000
  Tb5 Tb 0.28055 0.95178 0.04822 1.00000
  Tb6 Tb 0.64420 0.28432 0.71568 1.00000
  Tb7 Tb 0.14420 0.71568 0.28432 1.00000
  Tb8 Tb 0.78055 0.04822 0.95178 1.00000
  Tb9 Tb 0.27503 0.17664 0.46966 1.00000
  Tb10 Tb 0.77503 0.46966 0.17664 1.00000
  Tb11 Tb 0.10479 0.31520 0.19888 1.00000
  Tb12 Tb 0.60479 0.19888 0.31520 1.00000
  Dy1 Dy 0.43407 0.96779 0.68638 1.00000
  Dy2 Dy 0.93407 0.68638 0.96779 1.00000
  Dy3 Dy 0.41410 0.55000 0.45000 1.00000
  Dy4 Dy 0.91410 0.45000 0.55000 1.00000
  Dy5 Dy 0.93407 0.03221 0.31362 1.00000
  Dy6 Dy 0.43407 0.31362 0.03221 1.00000
Get direct link