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Dy10Fe2Br15

Alexandria ALEX

Alex-ID: agm007864366 · Space group: P-1 (#2)

Basic Information

Formula
Dy10Fe2Br15
Alex-ID
agm007864366
Elements
3
Sites
27
Space group
P-1 (#2)
Crystal system
triclinic
Volume
836.14
ų
Cell a
9.2152
Å
Cell b
10.0585
Å
Cell c
10.8231
Å
α angle
91.90
°
β angle
114.33
°
γ angle
110.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10Fe2Br15
Dy
10.00 · 37.0%
Fe
2.00 · 7.4%
Br
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4243
eV/atom
Corrected total energy
-126.5124
eV
Raw total energy
-126.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.6114
Total magnetisation
0.0171
μB

Additional Information

Prototype ID

A2B10C15_0_spg2

Decomposition

Dy7FeBr12 Dy2Fe2Br Dy

Computed at

2024-11-09 18:59:10.589787

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: agm007864366).

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 agm007864366
data_agm007864366
_cell_length_a     9.21525
_cell_length_b     10.05852
_cell_length_c     10.82312
_cell_angle_alpha  91.90426
_cell_angle_beta   114.33365
_cell_angle_gamma  110.68569
_cell_volume       836.14034
_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 0.23430 0.58132 0.05085 1.00000
  Dy2 Dy 0.76570 0.41868 0.94915 1.00000
  Dy3 Dy 0.29645 0.89972 0.26974 1.00000
  Dy4 Dy 0.70355 0.10028 0.73026 1.00000
  Dy5 Dy 0.09349 0.54666 0.33326 1.00000
  Dy6 Dy 0.90651 0.45334 0.66674 1.00000
  Dy7 Dy 0.83742 0.74933 0.17661 1.00000
  Dy8 Dy 0.16258 0.25067 0.82339 1.00000
  Dy9 Dy 0.97227 0.79260 0.89944 1.00000
  Dy10 Dy 0.02773 0.20740 0.10056 1.00000
  Fe1 Fe 0.03246 0.66678 0.11454 1.00000
  Fe2 Fe 0.96754 0.33322 0.88546 1.00000
  Br1 Br 0.33672 0.44117 0.30381 1.00000
  Br2 Br 0.66328 0.55883 0.69619 1.00000
  Br3 Br 0.20224 0.73799 0.81092 1.00000
  Br4 Br 0.79776 0.26201 0.18908 1.00000
  Br5 Br 0.13790 0.38743 0.58771 1.00000
  Br6 Br 0.86210 0.61257 0.41229 1.00000
  Br7 Br 0.38929 0.80375 0.52641 1.00000
  Br8 Br 0.61071 0.19625 0.47359 1.00000
  Br9 Br 0.25674 0.08652 0.05322 1.00000
  Br10 Br 0.74326 0.91348 0.94678 1.00000
  Br11 Br 0.56362 0.84329 0.22434 1.00000
  Br12 Br 0.43638 0.15671 0.77566 1.00000
  Br13 Br 0.09424 0.03360 0.33411 1.00000
  Br14 Br 0.90576 0.96640 0.66589 1.00000
  Br15 Br 0.50000 0.50000 0.00000 1.00000
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