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Dy3Mn7Tc2

Alexandria ALEX

Alex-ID: agm024409258 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Mn7Tc2
Alex-ID
agm024409258
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.58
ų
Cell a
8.6785
Å
Cell b
8.6785
Å
Cell c
8.6785
Å
α angle
35.26
°
β angle
35.26
°
γ angle
35.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mn7Tc2
Dy
3.00 · 25.0%
Mn
7.00 · 58.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-98.2169
eV
Raw total energy
-98.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
12.9764
Total magnetisation
9.0745
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Dy2MnTc3 Dy3Tc Mn

Computed at

2025-05-17 02:12:23

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: agm024409258).

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 agm024409258
data_agm024409258
_cell_length_a     8.67847
_cell_length_b     8.67847
_cell_length_c     8.67847
_cell_angle_alpha  35.25979
_cell_angle_beta   35.25979
_cell_angle_gamma  35.25979
_cell_volume       194.57948
_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 0.14169 0.14169 0.14169 1.00000
  Dy3 Dy 0.85831 0.85831 0.85831 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.08440 0.58266 0.58266 1.00000
  Mn3 Mn 0.58266 0.58266 0.08440 1.00000
  Mn4 Mn 0.58266 0.08440 0.58266 1.00000
  Mn5 Mn 0.91560 0.41734 0.41734 1.00000
  Mn6 Mn 0.41734 0.91560 0.41734 1.00000
  Mn7 Mn 0.41734 0.41734 0.91560 1.00000
  Tc1 Tc 0.33207 0.33207 0.33207 1.00000
  Tc2 Tc 0.66793 0.66793 0.66793 1.00000
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