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Dy2Sc2UMn2

Alexandria ALEX

Alex-ID: agm016098548 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Sc2UMn2
Alex-ID
agm016098548
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.15
ų
Cell a
6.0828
Å
Cell b
6.0828
Å
Cell c
8.5805
Å
α angle
63.38
°
β angle
116.62
°
γ angle
148.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc2UMn2
Dy
2.00 · 28.6%
Sc
2.00 · 28.6%
U
1.00 · 14.3%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-51.4837
eV
Raw total energy
-51.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
7.2989
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Sc4UMn2 Sc2UMn3 Dy U

Computed at

2025-04-19 04:07:46

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: agm016098548).

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 agm016098548
data_agm016098548
_cell_length_a     6.08282
_cell_length_b     6.08282
_cell_length_c     8.58054
_cell_angle_alpha  63.38329
_cell_angle_beta   116.61671
_cell_angle_gamma  148.17270
_cell_volume       148.15050
_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 0.88338 0.11662 0.55413 1.00000
  Dy2 Dy 0.11662 0.88338 0.44587 1.00000
  Sc1 Sc 0.66080 0.33920 0.83081 1.00000
  Sc2 Sc 0.33920 0.66080 0.16919 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.34694 0.65306 0.80962 1.00000
  Mn2 Mn 0.65306 0.34694 0.19038 1.00000
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