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Dy4Y3Tm4

Alexandria ALEX

Alex-ID: agm005694380 · Space group: Immm (#71)

Basic Information

Formula
Dy4Y3Tm4
Alex-ID
agm005694380
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.17
ų
Cell a
3.5294
Å
Cell b
4.9882
Å
Cell c
19.6738
Å
α angle
97.28
°
β angle
95.14
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y3Tm4
Dy
4.00 · 36.4%
Y
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-55.4257
eV
Raw total energy
-55.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2023-07-02 02:13:47.062704

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: agm005694380).

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 agm005694380
data_agm005694380
_cell_length_a     3.52944
_cell_length_b     4.98817
_cell_length_c     19.67381
_cell_angle_alpha  97.27859
_cell_angle_beta   95.14490
_cell_angle_gamma  89.98126
_cell_volume       342.16897
_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 0.54623 0.54544 0.09186 1.00000
  Dy2 Dy 0.45380 0.45459 0.90815 1.00000
  Dy3 Dy 0.81760 0.81768 0.63474 1.00000
  Dy4 Dy 0.18233 0.18234 0.36525 1.00000
  Y1 Y 0.63661 0.63624 0.27346 1.00000
  Y2 Y 0.36336 0.36379 0.72654 1.00000
  Y3 Y 0.00002 0.00002 0.00000 1.00000
  Tm1 Tm 0.09141 0.09049 0.18234 1.00000
  Tm2 Tm 0.27239 0.27245 0.54472 1.00000
  Tm3 Tm 0.72751 0.72757 0.45526 1.00000
  Tm4 Tm 0.90860 0.90954 0.81768 1.00000
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