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Dy3ScGe4

Alexandria ALEX

Alex-ID: agm045935546 · Space group: Pmm2 (#25)

Basic Information

Formula
Dy3ScGe4
Alex-ID
agm045935546
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
175.91
ų
Cell a
3.9310
Å
Cell b
4.2285
Å
Cell c
10.5828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ScGe4
Dy
3.00 · 37.5%
Sc
1.00 · 12.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.8434
eV/atom
Corrected total energy
-45.3591
eV
Raw total energy
-45.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
5.5038
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Dy3Ge4 Dy2Sc3Ge4 DyGe

Computed at

2025-01-03 10:41:19

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: agm045935546).

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 agm045935546
data_agm045935546
_cell_length_a     3.93099
_cell_length_b     4.22848
_cell_length_c     10.58275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.90760
_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 0.50000 0.50000 0.36217 1.00000
  Dy2 Dy 0.00000 0.50000 0.64071 1.00000
  Dy3 Dy 0.00000 0.00000 0.13453 1.00000
  Sc1 Sc 0.50000 0.00000 0.86330 1.00000
  Ge1 Ge 0.50000 0.00000 0.59122 1.00000
  Ge2 Ge 0.50000 0.50000 0.08138 1.00000
  Ge3 Ge 0.00000 0.50000 0.91061 1.00000
  Ge4 Ge 0.00000 0.00000 0.41609 1.00000
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