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Ac3Dy2Tm

Alexandria ALEX

Alex-ID: agm015956435 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Dy2Tm
Alex-ID
agm015956435
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.31
ų
Cell a
9.9133
Å
Cell b
9.9133
Å
Cell c
10.7395
Å
α angle
57.22
°
β angle
122.78
°
γ angle
148.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Dy2Tm
Ac
6.00 · 50.0%
Dy
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-50.9624
eV
Raw total energy
-50.9624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
21.9297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

Dy5Tm DyTm5 Ac

Computed at

2025-04-13 20:32:15

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: agm015956435).

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 agm015956435
data_agm015956435
_cell_length_a     9.91331
_cell_length_b     9.91331
_cell_length_c     10.73952
_cell_angle_alpha  57.22416
_cell_angle_beta   122.77584
_cell_angle_gamma  148.79114
_cell_volume       452.31205
_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 0.91681 0.08319 0.79148 1.00000
  Ac2 Ac 0.08319 0.91681 0.20852 1.00000
  Ac3 Ac 0.41669 0.58331 0.54305 1.00000
  Ac4 Ac 0.58331 0.41669 0.45695 1.00000
  Ac5 Ac 0.25005 0.74995 0.12358 1.00000
  Ac6 Ac 0.74995 0.25005 0.87642 1.00000
  Dy1 Dy 0.08319 0.91681 0.70835 1.00000
  Dy2 Dy 0.91681 0.08319 0.29165 1.00000
  Dy3 Dy 0.24989 0.75011 0.62529 1.00000
  Dy4 Dy 0.75011 0.24989 0.37471 1.00000
  Tm1 Tm 0.58314 0.41686 0.95878 1.00000
  Tm2 Tm 0.41686 0.58314 0.04122 1.00000
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