Navigation

HEAS Data Platform · Materials Science Database

Dy2Er2Tm5

Alexandria ALEX

Alex-ID: agm003315331 · Space group: Ima2 (#46)

Basic Information

Formula
Dy2Er2Tm5
Alex-ID
agm003315331
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
562.72
ų
Cell a
11.5055
Å
Cell b
6.6487
Å
Cell c
9.9126
Å
α angle
109.59
°
β angle
125.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er2Tm5
Dy
4.00 · 22.2%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
0.2308
eV/atom
Corrected total energy
-77.2267
eV
Raw total energy
-77.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
31.6576
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

ErTm2 Dy7Er2 ErTm5

Computed at

2022-01-19 18:51:25.890204

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: agm003315331).

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 agm003315331
data_agm003315331
_cell_length_a     11.50553
_cell_length_b     6.64867
_cell_length_c     9.91256
_cell_angle_alpha  109.59480
_cell_angle_beta   125.47523
_cell_angle_gamma  90.00000
_cell_volume       562.72203
_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 0.11891 0.68688 0.25606 1.00000
  Dy2 Dy 0.88109 0.43082 0.74394 1.00000
  Dy3 Dy 0.63715 0.18688 0.25606 1.00000
  Dy4 Dy 0.36285 0.93082 0.74394 1.00000
  Er1 Er 1.00000 0.99847 0.00000 1.00000
  Er2 Er 0.50000 0.49847 0.00000 1.00000
  Er3 Er 0.26654 0.36428 0.50000 1.00000
  Er4 Er 0.73346 0.86428 0.50000 1.00000
  Tm1 Tm 0.20738 0.65744 0.89265 1.00000
  Tm2 Tm 0.79262 0.76479 0.10735 1.00000
  Tm3 Tm 0.18527 0.15744 0.89265 1.00000
  Tm4 Tm 0.81473 0.26479 0.10735 1.00000
  Tm5 Tm 0.38225 0.03225 0.28472 1.00000
  Tm6 Tm 0.61775 0.74753 0.71528 1.00000
  Tm7 Tm 0.40248 0.53225 0.28472 1.00000
  Tm8 Tm 0.59752 0.24753 0.71528 1.00000
  Tm9 Tm 0.98924 0.65354 0.50000 1.00000
  Tm10 Tm 0.01076 0.15354 0.50000 1.00000
Get direct link