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Dy2ErFe9

Alexandria ALEX

Alex-ID: agm045608137 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Dy2ErFe9
Alex-ID
agm045608137
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
360.68
ų
Cell a
5.0784
Å
Cell b
5.0784
Å
Cell c
16.1485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErFe9
Dy
4.00 · 16.7%
Er
2.00 · 8.3%
Fe
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-181.7417
eV
Raw total energy
-181.7417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
29.8939
Total magnetisation
34.0585
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

Dy5Fe19 ErFe2 DyFe2

Computed at

2024-10-26 16:17:29.924195

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: agm045608137).

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 agm045608137
data_agm045608137
_cell_length_a     5.07841
_cell_length_b     5.07841
_cell_length_c     16.14855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.67851
_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 0.33333 0.66667 0.53743 1.00000
  Dy2 Dy 0.66667 0.33333 0.03743 1.00000
  Dy3 Dy 0.66667 0.33333 0.46257 1.00000
  Dy4 Dy 0.33333 0.66667 0.96257 1.00000
  Er1 Er 0.33333 0.66667 0.75000 1.00000
  Er2 Er 0.66667 0.33333 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.25000 1.00000
  Fe4 Fe 0.00000 0.00000 0.75000 1.00000
  Fe5 Fe 0.33333 0.66667 0.25000 1.00000
  Fe6 Fe 0.66667 0.33333 0.75000 1.00000
  Fe7 Fe 0.16681 0.33361 0.12828 1.00000
  Fe8 Fe 0.66639 0.83319 0.12828 1.00000
  Fe9 Fe 0.16681 0.83319 0.12828 1.00000
  Fe10 Fe 0.83319 0.66639 0.62828 1.00000
  Fe11 Fe 0.33361 0.16681 0.62828 1.00000
  Fe12 Fe 0.83319 0.16681 0.62828 1.00000
  Fe13 Fe 0.33361 0.16681 0.87172 1.00000
  Fe14 Fe 0.83319 0.66639 0.87172 1.00000
  Fe15 Fe 0.83319 0.16681 0.87172 1.00000
  Fe16 Fe 0.66639 0.83319 0.37172 1.00000
  Fe17 Fe 0.16681 0.33361 0.37172 1.00000
  Fe18 Fe 0.16681 0.83319 0.37172 1.00000
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