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AcDyY2Tm

Alexandria ALEX

Alex-ID: agm005010378 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcDyY2Tm
Alex-ID
agm005010378
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
342.48
ų
Cell a
5.8162
Å
Cell b
9.7937
Å
Cell c
6.3685
Å
α angle
109.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDyY2Tm
Ac
2.00 · 20.0%
Dy
2.00 · 20.0%
Y
4.00 · 40.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-51.8250
eV
Raw total energy
-51.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
18.4305
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Dy5Tm DyTm5 Y5Tm Ac

Computed at

2022-08-07 17:10:06.344027

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: agm005010378).

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 agm005010378
data_agm005010378
_cell_length_a     5.81623
_cell_length_b     9.79369
_cell_length_c     6.36853
_cell_angle_alpha  109.25028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.48334
_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 0.25000 0.10602 0.96613 1.00000
  Ac2 Ac 0.75000 0.89398 0.03387 1.00000
  Dy1 Dy 0.25000 0.89262 0.37208 1.00000
  Dy2 Dy 0.75000 0.10738 0.62792 1.00000
  Y1 Y 0.75000 0.69473 0.43452 1.00000
  Y2 Y 0.25000 0.30527 0.56548 1.00000
  Y3 Y 0.75000 0.49653 0.83156 1.00000
  Y4 Y 0.25000 0.50347 0.16844 1.00000
  Tm1 Tm 0.25000 0.68946 0.76098 1.00000
  Tm2 Tm 0.75000 0.31054 0.23902 1.00000
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