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AcDy3Tl

Alexandria ALEX

Alex-ID: agm003720102 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcDy3Tl
Alex-ID
agm003720102
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
354.99
ų
Cell a
6.3477
Å
Cell b
8.0333
Å
Cell c
8.0365
Å
α angle
119.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy3Tl
Ac
2.00 · 20.0%
Dy
6.00 · 60.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
0.0782
eV/atom
Corrected total energy
-39.7903
eV
Raw total energy
-39.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
15.6275
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Ac2Dy3Tl4 Ac Dy

Computed at

2022-04-30 00:59:43.845060

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: agm003720102).

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 agm003720102
data_agm003720102
_cell_length_a     6.34773
_cell_length_b     8.03329
_cell_length_c     8.03653
_cell_angle_alpha  119.97512
_cell_angle_beta   89.99947
_cell_angle_gamma  90.00000
_cell_volume       354.99295
_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 0.74996 0.66675 0.33340 1.00000
  Ac2 Ac 0.25004 0.33326 0.66662 1.00000
  Dy1 Dy 0.75003 0.61813 0.80905 1.00000
  Dy2 Dy 0.24998 0.80907 0.61813 1.00000
  Dy3 Dy 0.24997 0.38186 0.19095 1.00000
  Dy4 Dy 0.75002 0.19093 0.38188 1.00000
  Dy5 Dy 0.24996 0.80911 0.19096 1.00000
  Dy6 Dy 0.75004 0.19089 0.80905 1.00000
  Tl1 Tl 1.00000 1.00000 1.00000 1.00000
  Tl2 Tl 0.50000 1.00000 1.00000 1.00000
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