Navigation

HEAS Data Platform · Materials Science Database

Dy4Tm3Sc4

Alexandria ALEX

Alex-ID: agm005709406 · Space group: Immm (#71)

Basic Information

Formula
Dy4Tm3Sc4
Alex-ID
agm005709406
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.35
ų
Cell a
3.4383
Å
Cell b
4.8185
Å
Cell c
19.0839
Å
α angle
97.25
°
β angle
95.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tm3Sc4
Dy
4.00 · 36.4%
Tm
3.00 · 27.3%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-56.6157
eV
Raw total energy
-56.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2023-07-02 02:09:30.796750

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: agm005709406).

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 agm005709406
data_agm005709406
_cell_length_a     3.43827
_cell_length_b     4.81851
_cell_length_c     19.08394
_cell_angle_alpha  97.25381
_cell_angle_beta   95.15793
_cell_angle_gamma  89.99644
_cell_volume       312.34905
_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 0.54688 0.54696 0.09389 1.00000
  Dy2 Dy 0.45314 0.45308 0.90613 1.00000
  Dy3 Dy 0.81622 0.81631 0.63200 1.00000
  Dy4 Dy 0.18372 0.18371 0.36798 1.00000
  Tm1 Tm 0.63699 0.63682 0.27412 1.00000
  Tm2 Tm 0.36298 0.36322 0.72589 1.00000
  Tm3 Tm 0.00001 0.00001 1.00000 1.00000
  Sc1 Sc 0.09229 0.09230 0.18486 1.00000
  Sc2 Sc 0.27152 0.27151 0.54264 1.00000
  Sc3 Sc 0.72839 0.72849 0.45732 1.00000
  Sc4 Sc 0.90772 0.90774 0.81517 1.00000
Get direct link