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Dy5(Tm2Th)2

Alexandria ALEX

Alex-ID: agm005651345 · Space group: P-1 (#2)

Basic Information

Formula
Dy5(Tm2Th)2
Alex-ID
agm005651345
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.02
ų
Cell a
3.5131
Å
Cell b
11.1581
Å
Cell c
8.7782
Å
α angle
91.04
°
β angle
90.20
°
γ angle
89.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Tm2Th)2
Dy
5.00 · 45.5%
Tm
4.00 · 36.4%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-55.1308
eV
Raw total energy
-55.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7520
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Dy5Tm DyTmTh2 Tm2Th

Computed at

2023-06-21 13:55:09.920849

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: agm005651345).

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 agm005651345
data_agm005651345
_cell_length_a     3.51312
_cell_length_b     11.15814
_cell_length_c     8.77820
_cell_angle_alpha  91.04323
_cell_angle_beta   90.20411
_cell_angle_gamma  89.33059
_cell_volume       344.02228
_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 0.74224 0.47859 0.81814 1.00000
  Dy2 Dy 0.25776 0.52141 0.18186 1.00000
  Dy3 Dy 0.76692 0.91261 0.64170 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.23308 0.08739 0.35830 1.00000
  Tm1 Tm 0.25169 0.20401 0.73219 1.00000
  Tm2 Tm 0.20798 0.73788 0.91683 1.00000
  Tm3 Tm 0.74831 0.79599 0.26781 1.00000
  Tm4 Tm 0.79202 0.26212 0.08317 1.00000
  Th1 Th 0.75294 0.36129 0.45613 1.00000
  Th2 Th 0.24706 0.63871 0.54387 1.00000
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