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HEAS Data Platform · Materials Science Database

Dy5Er2Tm5

Alexandria ALEX

Alex-ID: agm005650014 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Er2Tm5
Alex-ID
agm005650014
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.52
ų
Cell a
4.9532
Å
Cell b
7.8364
Å
Cell c
10.5251
Å
α angle
72.69
°
β angle
76.39
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Er2Tm5
Dy
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-54.2177
eV
Raw total energy
-54.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.5914
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2023-06-20 16:28:48.876511

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: agm005650014).

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 agm005650014
data_agm005650014
_cell_length_a     4.95324
_cell_length_b     7.83643
_cell_length_c     10.52508
_cell_angle_alpha  72.69459
_cell_angle_beta   76.39030
_cell_angle_gamma  71.57641
_cell_volume       365.52392
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.33375 0.33288 0.99963 1.00000
  Dy3 Dy 0.41632 0.91717 0.25020 1.00000
  Dy4 Dy 0.58368 0.08283 0.74980 1.00000
  Dy5 Dy 0.66625 0.66712 0.00037 1.00000
  Er1 Er 0.91660 0.41730 0.74950 1.00000
  Er2 Er 0.08340 0.58270 0.25050 1.00000
  Tm1 Tm 0.83273 0.83419 0.50035 1.00000
  Tm2 Tm 0.25033 0.75005 0.74929 1.00000
  Tm3 Tm 0.74967 0.24995 0.25071 1.00000
  Tm4 Tm 0.16727 0.16581 0.49965 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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