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DyEr5Tm2

Alexandria ALEX

Alex-ID: agm049320620 · Space group: Fmm2 (#42)

Basic Information

Formula
DyEr5Tm2
Alex-ID
agm049320620
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
245.51
ų
Cell a
8.3160
Å
Cell b
7.1479
Å
Cell c
6.6009
Å
α angle
74.32
°
β angle
55.85
°
γ angle
49.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5Tm2
Dy
1.00 · 12.5%
Er
5.00 · 62.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-36.3685
eV
Raw total energy
-36.3685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.2095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_500_spg107

Decomposition

Er2Tm Dy7Er2 Er5Tm

Computed at

2025-02-04 12:17:19

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: agm049320620).

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 agm049320620
data_agm049320620
_cell_length_a     8.31598
_cell_length_b     7.14793
_cell_length_c     6.60088
_cell_angle_alpha  74.31662
_cell_angle_beta   55.84691
_cell_angle_gamma  49.83648
_cell_volume       245.51270
_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 0.26343 0.26343 0.73657 1.00000
  Er1 Er 0.18012 0.18012 0.31988 1.00000
  Er2 Er 0.26359 0.76318 0.73641 1.00000
  Er3 Er 0.76318 0.26359 0.23682 1.00000
  Er4 Er 0.68012 0.68012 0.81988 1.00000
  Er5 Er 0.76327 0.76327 0.23673 1.00000
  Tm1 Tm 0.68039 0.17971 0.82029 1.00000
  Tm2 Tm 0.17971 0.68039 0.31961 1.00000
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