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Ba2Dy2Fe15

Alexandria ALEX

Alex-ID: agm008646201 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Dy2Fe15
Alex-ID
agm008646201
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.39
ų
Cell a
6.7566
Å
Cell b
6.7566
Å
Cell c
6.7566
Å
α angle
84.46
°
β angle
84.46
°
γ angle
84.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Dy2Fe15
Ba
2.00 · 10.5%
Dy
2.00 · 10.5%
Fe
15.00 · 78.9%

Energy & Stability

Energy above hull
0.3745
eV/atom
Formation energy
0.3378
eV/atom
Corrected total energy
-133.5759
eV
Raw total energy
-133.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4470
Total magnetisation
34.5044
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Dy5Fe19 Ba Fe

Computed at

2024-07-09 05:30:44.650893

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: agm008646201).

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 agm008646201
data_agm008646201
_cell_length_a     6.75664
_cell_length_b     6.75664
_cell_length_c     6.75664
_cell_angle_alpha  84.45508
_cell_angle_beta   84.45508
_cell_angle_gamma  84.45508
_cell_volume       304.38651
_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
  Ba1 Ba 0.35906 0.35906 0.35906 1.00000
  Ba2 Ba 0.64094 0.64094 0.64094 1.00000
  Dy1 Dy 0.11488 0.11488 0.11488 1.00000
  Dy2 Dy 0.88512 0.88512 0.88512 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.70522 0.29478 1.00000
  Fe5 Fe 0.70522 0.29478 0.00000 1.00000
  Fe6 Fe 0.29478 0.00000 0.70522 1.00000
  Fe7 Fe 0.29478 0.70522 0.00000 1.00000
  Fe8 Fe 0.70522 0.00000 0.29478 1.00000
  Fe9 Fe 0.00000 0.29478 0.70522 1.00000
  Fe10 Fe 0.16178 0.65824 0.65824 1.00000
  Fe11 Fe 0.65824 0.65824 0.16178 1.00000
  Fe12 Fe 0.65824 0.16178 0.65824 1.00000
  Fe13 Fe 0.83822 0.34176 0.34176 1.00000
  Fe14 Fe 0.34176 0.34176 0.83822 1.00000
  Fe15 Fe 0.34176 0.83822 0.34176 1.00000
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