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Dy2Mn3Ge4Ir

Alexandria ALEX

Alex-ID: agm034893806 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy2Mn3Ge4Ir
Alex-ID
agm034893806
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
170.98
ų
Cell a
3.9885
Å
Cell b
3.9885
Å
Cell c
10.7477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mn3Ge4Ir
Dy
2.00 · 20.0%
Mn
3.00 · 30.0%
Ge
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.5512
eV/atom
Corrected total energy
-69.5587
eV
Raw total energy
-69.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.6646
Total magnetisation
6.6668
μB

Additional Information

Prototype ID

AB2C3D4_78_spg6

Decomposition

DyGe2Ir Dy(MnGe)2 Dy4Ge6Ir7 Dy(MnGe)6

Computed at

2024-12-28 04:45:53

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: agm034893806).

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 agm034893806
data_agm034893806
_cell_length_a     3.98850
_cell_length_b     3.98850
_cell_length_c     10.74770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.97601
_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 0.50000 0.00000 0.74759 1.00000
  Dy2 Dy 0.00000 0.50000 0.25241 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.86402 1.00000
  Ge2 Ge 0.50000 0.00000 0.37184 1.00000
  Ge3 Ge 0.50000 0.00000 0.13598 1.00000
  Ge4 Ge 0.00000 0.50000 0.62816 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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