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DyMn6GaGe5

Alexandria ALEX

Alex-ID: agm005248601 · Space group: P-6m2 (#187)

Basic Information

Formula
DyMn6GaGe5
Alex-ID
agm005248601
Elements
4
Sites
13
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
188.30
ų
Cell a
5.1503
Å
Cell b
5.1503
Å
Cell c
8.1969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn6GaGe5
Dy
1.00 · 7.7%
Mn
6.00 · 46.2%
Ga
1.00 · 7.7%
Ge
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-89.6488
eV
Raw total energy
-89.6488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
9.5415
Total magnetisation
10.9783
μB

Additional Information

Prototype ID

ABC5D6_8_spg187

Decomposition

MnGa Dy2Mn12GaGe11 Dy2MnGa6 Mn

Computed at

2023-05-06 13:36:02.641378

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: agm005248601).

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 agm005248601
data_agm005248601
_cell_length_a     5.15034
_cell_length_b     5.15034
_cell_length_c     8.19694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.30150
_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
  Mn1 Mn 0.00084 0.50042 0.24804 1.00000
  Mn2 Mn 0.49958 0.99916 0.24804 1.00000
  Mn3 Mn 0.49958 0.50042 0.24804 1.00000
  Mn4 Mn 0.00084 0.50042 0.75196 1.00000
  Mn5 Mn 0.49958 0.99916 0.75196 1.00000
  Mn6 Mn 0.49958 0.50042 0.75196 1.00000
  Ga1 Ga 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.34401 1.00000
  Ge4 Ge 0.00000 0.00000 0.65599 1.00000
  Ge5 Ge 0.33333 0.66667 0.50000 1.00000
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