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Dy3Tm3MnSb2

Alexandria ALEX

Alex-ID: agm032742005 · Space group: P-62m (#189)

Basic Information

Formula
Dy3Tm3MnSb2
Alex-ID
agm032742005
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
241.63
ų
Cell a
8.1138
Å
Cell b
8.1138
Å
Cell c
4.2382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm3MnSb2
Dy
3.00 · 33.3%
Tm
3.00 · 33.3%
Mn
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5613
eV/atom
Corrected total energy
-49.6815
eV
Raw total energy
-49.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0404
Total magnetisation
-0.1474
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Tm2Mn17 Dy5Sb3 Tm6MnSb2 Tm

Computed at

2025-01-02 17:00:55

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: agm032742005).

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 agm032742005
data_agm032742005
_cell_length_a     8.11378
_cell_length_b     8.11378
_cell_length_c     4.23819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.63376
_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 0.60301 0.00000 1.00000
  Dy2 Dy 0.60301 0.00000 0.00000 1.00000
  Dy3 Dy 0.39699 0.39699 0.00000 1.00000
  Tm1 Tm 0.00000 0.23459 0.50000 1.00000
  Tm2 Tm 0.23459 0.00000 0.50000 1.00000
  Tm3 Tm 0.76541 0.76541 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33333 0.66667 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.50000 1.00000
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