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Dy2Mn2(Fe5C)3

Alexandria ALEX

Alex-ID: agm009196898 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Dy2Mn2(Fe5C)3
Alex-ID
agm009196898
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
269.07
ų
Cell a
6.4947
Å
Cell b
6.4947
Å
Cell c
6.4997
Å
α angle
83.42
°
β angle
83.42
°
γ angle
83.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mn2(Fe5C)3
Dy
2.00 · 9.1%
Mn
2.00 · 9.1%
Fe
15.00 · 68.2%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-183.7291
eV
Raw total energy
-183.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
18.6798
Total magnetisation
33.9030
μB

Additional Information

Prototype ID

A2B2C3D15_5_spg8

Decomposition

Dy5Fe19 Dy11(Mn2C3)6 Fe

Computed at

2024-08-25 15:45:51.638518

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: agm009196898).

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 agm009196898
data_agm009196898
_cell_length_a     6.49465
_cell_length_b     6.49465
_cell_length_c     6.49973
_cell_angle_alpha  83.41615
_cell_angle_beta   83.41615
_cell_angle_gamma  83.30553
_cell_volume       269.06765
_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 0.34345 0.34345 0.34289 1.00000
  Dy2 Dy 0.65676 0.65676 0.65645 1.00000
  Mn1 Mn 0.14569 0.65513 0.65520 1.00000
  Mn2 Mn 0.65513 0.14569 0.65520 1.00000
  Fe1 Fe 0.71659 0.00095 0.28286 1.00000
  Fe2 Fe 0.28471 0.71549 0.00014 1.00000
  Fe3 Fe 0.99900 0.28304 0.71663 1.00000
  Fe4 Fe 0.71549 0.28471 0.00014 1.00000
  Fe5 Fe 0.00095 0.71659 0.28286 1.00000
  Fe6 Fe 0.28304 0.99900 0.71663 1.00000
  Fe7 Fe 0.99978 0.50018 0.00037 1.00000
  Fe8 Fe 0.99997 0.99997 0.50059 1.00000
  Fe9 Fe 0.50018 0.99978 0.00037 1.00000
  Fe10 Fe 0.09530 0.09530 0.09534 1.00000
  Fe11 Fe 0.90401 0.90401 0.90434 1.00000
  Fe12 Fe 0.65697 0.65697 0.14542 1.00000
  Fe13 Fe 0.85738 0.34309 0.34313 1.00000
  Fe14 Fe 0.34309 0.85738 0.34313 1.00000
  Fe15 Fe 0.34240 0.34240 0.85783 1.00000
  C1 C 0.50014 0.00022 0.50054 1.00000
  C2 C 0.49976 0.49976 0.99937 1.00000
  C3 C 0.00022 0.50014 0.50054 1.00000
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