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Dy2Er3Tm

Alexandria ALEX

Alex-ID: agm033211382 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er3Tm
Alex-ID
agm033211382
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.99
ų
Cell a
7.8477
Å
Cell b
7.8477
Å
Cell c
9.9136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3Tm
Dy
4.00 · 33.3%
Er
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-54.4705
eV
Raw total energy
-54.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.4439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6687_spg12

Decomposition

Er2Tm Dy7Er2 Er5Tm

Computed at

2025-04-13 20:35:01

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: agm033211382).

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 agm033211382
data_agm033211382
_cell_length_a     7.84773
_cell_length_b     7.84774
_cell_length_c     9.91364
_cell_angle_alpha  90.00377
_cell_angle_beta   89.99617
_cell_angle_gamma  143.17060
_cell_volume       365.98559
_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 0.08360 0.91640 0.37418 1.00000
  Dy2 Dy 0.91640 0.08360 0.62582 1.00000
  Dy3 Dy 0.41643 0.58357 0.37416 1.00000
  Dy4 Dy 0.58357 0.41643 0.62584 1.00000
  Er1 Er 0.91675 0.08325 0.12407 1.00000
  Er2 Er 0.08325 0.91675 0.87593 1.00000
  Er3 Er 0.24989 0.75011 0.12415 1.00000
  Er4 Er 0.75011 0.24989 0.87585 1.00000
  Er5 Er 0.25002 0.74998 0.62584 1.00000
  Er6 Er 0.74998 0.25002 0.37416 1.00000
  Tm1 Tm 0.58340 0.41660 0.12406 1.00000
  Tm2 Tm 0.41660 0.58340 0.87594 1.00000
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