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Dy3(UMn2)2

Alexandria ALEX

Alex-ID: agm005669126 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(UMn2)2
Alex-ID
agm005669126
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.85
ų
Cell a
4.0004
Å
Cell b
5.7992
Å
Cell c
8.4559
Å
α angle
102.90
°
β angle
90.00
°
γ angle
110.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(UMn2)2
Dy
3.00 · 33.3%
U
2.00 · 22.2%
Mn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-73.4606
eV
Raw total energy
-73.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_623_spg12

Decomposition

UMn Dy2UMn2 Mn

Computed at

2023-06-27 11:05:11.630744

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: agm005669126).

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 agm005669126
data_agm005669126
_cell_length_a     4.00043
_cell_length_b     5.79918
_cell_length_c     8.45592
_cell_angle_alpha  102.90074
_cell_angle_beta   90.00000
_cell_angle_gamma  110.17648
_cell_volume       178.84787
_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 0.37517 0.75034 0.62151 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.62483 0.24966 0.37849 1.00000
  U1 U 0.32466 0.64932 0.22498 1.00000
  U2 U 0.67534 0.35068 0.77502 1.00000
  Mn1 Mn 0.73846 0.47693 0.09299 1.00000
  Mn2 Mn 0.09041 0.18082 0.64281 1.00000
  Mn3 Mn 0.90959 0.81918 0.35719 1.00000
  Mn4 Mn 0.26154 0.52307 0.90701 1.00000
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