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Dy4Y2Tm

Alexandria ALEX

Alex-ID: agm044338908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy4Y2Tm
Alex-ID
agm044338908
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.49
ų
Cell a
20.2440
Å
Cell b
20.2440
Å
Cell c
20.2440
Å
α angle
10.10
°
β angle
10.10
°
γ angle
10.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y2Tm
Dy
4.00 · 57.1%
Y
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-35.3880
eV
Raw total energy
-35.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.3476
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

Dy5Y Dy5Tm Y5Tm

Computed at

2025-05-09 19:33:50

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: agm044338908).

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 agm044338908
data_agm044338908
_cell_length_a     20.24398
_cell_length_b     20.24398
_cell_length_c     20.24398
_cell_angle_alpha  10.09916
_cell_angle_beta   10.09916
_cell_angle_gamma  10.09916
_cell_volume       221.49482
_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 0.85702 0.85702 0.85702 1.00000
  Dy2 Dy 0.71355 0.71355 0.71355 1.00000
  Dy3 Dy 0.28645 0.28645 0.28645 1.00000
  Dy4 Dy 0.14298 0.14298 0.14298 1.00000
  Y1 Y 0.57178 0.57178 0.57178 1.00000
  Y2 Y 0.42822 0.42822 0.42822 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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