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Dy3Nb3(B2Ru5)2

Alexandria ALEX

Alex-ID: agm009740906 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Dy3Nb3(B2Ru5)2
Alex-ID
agm009740906
Elements
4
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
288.58
ų
Cell a
9.6383
Å
Cell b
9.6383
Å
Cell c
3.1065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Nb3(B2Ru5)2
Dy
3.00 · 15.0%
Nb
3.00 · 15.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-173.1830
eV
Raw total energy
-173.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
11.9168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D10_0_spg38

Decomposition

Dy3Nb3(B2Ru5)2

Computed at

2024-09-13 11:15:13.716809

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: agm009740906).

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 agm009740906
data_agm009740906
_cell_length_a     9.63826
_cell_length_b     9.63826
_cell_length_c     3.10650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.39059
_cell_volume       288.57501
_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 0.17476 0.17476 0.50000 1.00000
  Dy2 Dy 0.32477 0.67640 0.50000 1.00000
  Dy3 Dy 0.67640 0.32477 0.50000 1.00000
  Nb1 Nb 0.49714 0.00128 0.50000 1.00000
  Nb2 Nb 0.00128 0.49714 0.50000 1.00000
  Nb3 Nb 0.82409 0.82409 0.50000 1.00000
  B1 B 0.62347 0.62347 0.50000 1.00000
  B2 B 0.38246 0.38246 0.50000 1.00000
  B3 B 0.11727 0.87653 0.50000 1.00000
  B4 B 0.87653 0.11727 0.50000 1.00000
  Ru1 Ru 0.50409 0.50409 0.00000 1.00000
  Ru2 Ru 0.99049 0.99049 0.00000 1.00000
  Ru3 Ru 0.58389 0.78691 0.00000 1.00000
  Ru4 Ru 0.43091 0.21964 0.00000 1.00000
  Ru5 Ru 0.05895 0.71918 0.00000 1.00000
  Ru6 Ru 0.93001 0.27775 0.00000 1.00000
  Ru7 Ru 0.27775 0.93001 0.00000 1.00000
  Ru8 Ru 0.71918 0.05895 0.00000 1.00000
  Ru9 Ru 0.21964 0.43091 0.00000 1.00000
  Ru10 Ru 0.78691 0.58389 0.00000 1.00000
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