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HEAS Data Platform · Materials Science Database

Dy2Er3Tm4

Alexandria ALEX

Alex-ID: agm003333716 · Space group: C2/c (#15)

Basic Information

Formula
Dy2Er3Tm4
Alex-ID
agm003333716
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
546.97
ų
Cell a
6.0491
Å
Cell b
11.0752
Å
Cell c
11.0752
Å
α angle
62.03
°
β angle
61.83
°
γ angle
61.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3Tm4
Dy
4.00 · 22.2%
Er
6.00 · 33.3%
Tm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-79.6754
eV
Raw total energy
-79.6754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7267
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Er2Tm ErTm2 Dy7Er2

Computed at

2022-01-27 03:10:20.118759

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: agm003333716).

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 agm003333716
data_agm003333716
_cell_length_a     6.04908
_cell_length_b     11.07522
_cell_length_c     11.07522
_cell_angle_alpha  62.03365
_cell_angle_beta   61.83292
_cell_angle_gamma  61.83292
_cell_volume       546.96852
_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 0.42169 0.23526 0.52189 1.00000
  Dy2 Dy 0.07831 0.47811 0.76474 1.00000
  Dy3 Dy 0.57831 0.76474 0.47811 1.00000
  Dy4 Dy 0.92169 0.52189 0.23526 1.00000
  Er1 Er 0.75723 0.06892 0.26269 1.00000
  Er2 Er 0.74277 0.73731 0.93108 1.00000
  Er3 Er 0.24277 0.93108 0.73731 1.00000
  Er4 Er 0.25723 0.26269 0.06892 1.00000
  Er5 Er 0.25000 0.59665 0.40335 1.00000
  Er6 Er 0.75000 0.40335 0.59665 1.00000
  Tm1 Tm 0.42161 0.90423 0.18828 1.00000
  Tm2 Tm 0.07839 0.81172 0.09577 1.00000
  Tm3 Tm 0.57839 0.09577 0.81172 1.00000
  Tm4 Tm 0.92161 0.18828 0.90423 1.00000
  Tm5 Tm 0.08103 0.14473 0.42663 1.00000
  Tm6 Tm 0.41897 0.57337 0.85527 1.00000
  Tm7 Tm 0.91897 0.85527 0.57337 1.00000
  Tm8 Tm 0.58103 0.42663 0.14473 1.00000
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