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Dy7Y2Tm3

Alexandria ALEX

Alex-ID: agm020212817 · Space group: P-31m (#162)

Basic Information

Formula
Dy7Y2Tm3
Alex-ID
agm020212817
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
374.50
ų
Cell a
6.1544
Å
Cell b
6.1544
Å
Cell c
11.4169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Y2Tm3
Dy
7.00 · 58.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-58.4530
eV
Raw total energy
-58.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
16.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_481_spg162

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2025-04-01 22:37:28

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: agm020212817).

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 agm020212817
data_agm020212817
_cell_length_a     6.15439
_cell_length_b     6.15439
_cell_length_c     11.41691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.49724
_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
  Dy1 Dy 0.33237 0.00000 0.25205 1.00000
  Dy2 Dy 0.33237 0.33237 0.74795 1.00000
  Dy3 Dy 0.66763 0.00000 0.74795 1.00000
  Dy4 Dy 0.00000 0.33237 0.25205 1.00000
  Dy5 Dy 0.66763 0.66763 0.25205 1.00000
  Dy6 Dy 0.00000 0.66763 0.74795 1.00000
  Dy7 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.50000 1.00000
  Tm2 Tm 0.33333 0.66667 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
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