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Dy(Co5Mo)2

Alexandria ALEX

Alex-ID: agm005262244 · Space group: Immm (#71)

Basic Information

Formula
Dy(Co5Mo)2
Alex-ID
agm005262244
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.16
ų
Cell a
6.4034
Å
Cell b
6.4034
Å
Cell c
6.4034
Å
α angle
137.17
°
β angle
97.74
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Co5Mo)2
Dy
1.00 · 7.7%
Co
10.00 · 76.9%
Mo
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.0225
eV/atom
Corrected total energy
-97.7956
eV
Raw total energy
-97.7956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.2586
Total magnetisation
12.5798
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Dy2Co17 Co3Mo DyCo3

Computed at

2023-05-06 12:56:30.375912

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: agm005262244).

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 agm005262244
data_agm005262244
_cell_length_a     6.40338
_cell_length_b     6.40338
_cell_length_c     6.40338
_cell_angle_alpha  137.17281
_cell_angle_beta   97.74142
_cell_angle_gamma  97.57883
_cell_volume       166.16398
_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
  Co1 Co 0.78978 0.50000 0.28978 1.00000
  Co2 Co 0.21022 0.50000 0.71022 1.00000
  Co3 Co 0.77997 0.27997 0.50000 1.00000
  Co4 Co 0.22003 0.72003 0.50000 1.00000
  Co5 Co 0.00000 0.50000 0.00000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
  Co7 Co 0.50000 0.00000 0.00000 1.00000
  Co8 Co 0.50000 0.50000 0.50000 1.00000
  Co9 Co 0.35913 0.00000 0.35913 1.00000
  Co10 Co 0.64087 0.00000 0.64087 1.00000
  Mo1 Mo 0.35805 0.35805 0.00000 1.00000
  Mo2 Mo 0.64195 0.64195 0.00000 1.00000
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