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Dy2Y5Tm

Alexandria ALEX

Alex-ID: agm003466089 · Space group: Pbam (#55)

Basic Information

Formula
Dy2Y5Tm
Alex-ID
agm003466089
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
507.06
ų
Cell a
5.0150
Å
Cell b
7.1100
Å
Cell c
14.2207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y5Tm
Dy
4.00 · 25.0%
Y
10.00 · 62.5%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-91.6320
eV
Raw total energy
-91.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
20.6390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Dy5Y Dy5Tm Y5Tm

Computed at

2022-03-24 13:12:35.192978

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: agm003466089).

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 agm003466089
data_agm003466089
_cell_length_a     5.01495
_cell_length_b     7.11003
_cell_length_c     14.22068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.05907
_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 0.50000 0.24914 0.62428 1.00000
  Dy2 Dy 0.50000 0.75086 0.37572 1.00000
  Dy3 Dy 0.50000 0.25086 0.12428 1.00000
  Dy4 Dy 0.50000 0.74914 0.87572 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.49977 0.75085 1.00000
  Y4 Y 0.00000 0.50023 0.24915 1.00000
  Y5 Y 0.00000 0.00023 0.25085 1.00000
  Y6 Y 0.00000 0.99977 0.74915 1.00000
  Y7 Y 0.50000 0.25043 0.87543 1.00000
  Y8 Y 0.50000 0.74957 0.12457 1.00000
  Y9 Y 0.50000 0.24957 0.37543 1.00000
  Y10 Y 0.50000 0.75043 0.62457 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
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