Navigation

HEAS Data Platform · Materials Science Database

Dy2Er12Th5

Alexandria ALEX

Alex-ID: agm005687713 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er12Th5
Alex-ID
agm005687713
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
609.60
ų
Cell a
9.1734
Å
Cell b
9.1734
Å
Cell c
7.8013
Å
α angle
91.00
°
β angle
91.00
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er12Th5
Dy
2.00 · 10.5%
Er
12.00 · 63.2%
Th
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.1541
eV/atom
Corrected total energy
-98.1461
eV
Raw total energy
-98.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
28.9073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Dy5Er4 DyEr5 Er2Th

Computed at

2023-06-28 15:38:42.935907

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: agm005687713).

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 agm005687713
data_agm005687713
_cell_length_a     9.17337
_cell_length_b     9.17337
_cell_length_c     7.80133
_cell_angle_alpha  91.00349
_cell_angle_beta   91.00349
_cell_angle_gamma  68.24590
_cell_volume       609.59901
_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 0.73982 0.26018 0.00000 1.00000
  Dy2 Dy 0.26018 0.73982 0.00000 1.00000
  Er1 Er 0.13939 0.13939 0.11037 1.00000
  Er2 Er 0.43034 0.95643 0.79742 1.00000
  Er3 Er 0.95643 0.43034 0.79742 1.00000
  Er4 Er 0.38464 0.83274 0.39177 1.00000
  Er5 Er 0.83274 0.38464 0.39177 1.00000
  Er6 Er 0.55119 0.55119 0.70526 1.00000
  Er7 Er 0.44881 0.44881 0.29474 1.00000
  Er8 Er 0.61536 0.16726 0.60823 1.00000
  Er9 Er 0.16726 0.61536 0.60823 1.00000
  Er10 Er 0.56966 0.04357 0.20258 1.00000
  Er11 Er 0.04357 0.56966 0.20258 1.00000
  Er12 Er 0.86061 0.86061 0.88963 1.00000
  Th1 Th 0.76027 0.76027 0.51124 1.00000
  Th2 Th 0.65444 0.65444 0.08367 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.34556 0.34556 0.91633 1.00000
  Th5 Th 0.23973 0.23973 0.48876 1.00000
Get direct link