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Dy2Er4TmSc

Alexandria ALEX

Alex-ID: agm004863385 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy2Er4TmSc
Alex-ID
agm004863385
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
238.89
ų
Cell a
4.9269
Å
Cell b
4.9283
Å
Cell c
11.0022
Å
α angle
63.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er4TmSc
Dy
2.00 · 25.0%
Er
4.00 · 50.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-37.9912
eV
Raw total energy
-37.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
11.6684
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Er2Tm Dy7Er2 Er5Tm Sc

Computed at

2023-01-29 03:28:31.618923

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: agm004863385).

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 agm004863385
data_agm004863385
_cell_length_a     4.92694
_cell_length_b     4.92833
_cell_length_c     11.00216
_cell_angle_alpha  63.40620
_cell_angle_beta   90.00230
_cell_angle_gamma  90.00052
_cell_volume       238.88623
_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 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 1.00000 0.74661 0.75392 1.00000
  Er2 Er 1.00000 0.25339 0.24608 1.00000
  Er3 Er 0.50000 0.75334 0.24610 1.00000
  Er4 Er 0.50000 0.24666 0.75390 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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