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DyTm3

Alexandria ALEX

Alex-ID: agm010201217 · Space group: P6_3/mmc (#194)

Basic Information

Formula
DyTm3
Alex-ID
agm010201217
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
482.53
ų
Cell a
7.0274
Å
Cell b
7.0274
Å
Cell c
11.2825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3
Dy
4.00 · 25.0%
Tm
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-71.9457
eV
Raw total energy
-71.9457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Dy5Tm DyTm5

Computed at

2024-04-21 18:39:35.693400

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: agm010201217).

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 agm010201217
data_agm010201217
_cell_length_a     7.02743
_cell_length_b     7.02743
_cell_length_c     11.28246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       482.53319
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.33333 0.66667 0.25000 1.00000
  Dy4 Dy 0.66667 0.33333 0.75000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.16684 0.33367 0.75000 1.00000
  Tm4 Tm 0.16684 0.83316 0.75000 1.00000
  Tm5 Tm 0.33367 0.16684 0.25000 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.50000 0.00000 0.50000 1.00000
  Tm8 Tm 0.50000 0.50000 0.00000 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
  Tm10 Tm 0.66633 0.83316 0.75000 1.00000
  Tm11 Tm 0.83316 0.16684 0.25000 1.00000
  Tm12 Tm 0.83316 0.66633 0.25000 1.00000
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