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Dy3Mn7Re2

Alexandria ALEX

Alex-ID: agm025252526 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Mn7Re2
Alex-ID
agm025252526
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.47
ų
Cell a
5.2459
Å
Cell b
5.2459
Å
Cell c
8.6623
Å
α angle
72.39
°
β angle
107.61
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mn7Re2
Dy
3.00 · 25.0%
Mn
7.00 · 58.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-102.2628
eV
Raw total energy
-102.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.7117
Total magnetisation
7.7426
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Mn24Re5 Mn2Re Dy

Computed at

2025-05-17 02:03:14

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: agm025252526).

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 agm025252526
data_agm025252526
_cell_length_a     5.24588
_cell_length_b     5.24588
_cell_length_c     8.66231
_cell_angle_alpha  72.39180
_cell_angle_beta   107.60820
_cell_angle_gamma  119.98471
_cell_volume       193.46700
_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 0.00000 1.00000
  Dy2 Dy 0.85796 0.14204 0.57404 1.00000
  Dy3 Dy 0.14204 0.85796 0.42596 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.41713 0.08435 0.75004 1.00000
  Mn3 Mn 0.91565 0.58287 0.75004 1.00000
  Mn4 Mn 0.41707 0.58293 0.74954 1.00000
  Mn5 Mn 0.58287 0.91565 0.24996 1.00000
  Mn6 Mn 0.58293 0.41707 0.25046 1.00000
  Mn7 Mn 0.08435 0.41713 0.24996 1.00000
  Re1 Re 0.66745 0.33255 0.00297 1.00000
  Re2 Re 0.33255 0.66745 0.99703 1.00000
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