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DyBe17Cr

Alexandria ALEX

Alex-ID: agm005769744 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
DyBe17Cr
Alex-ID
agm005769744
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
177.20
ų
Cell a
5.6553
Å
Cell b
5.6553
Å
Cell c
5.6553
Å
α angle
83.07
°
β angle
83.07
°
γ angle
83.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBe17Cr
Dy
1.00 · 5.3%
Be
17.00 · 89.5%
Cr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-78.7769
eV
Raw total energy
-78.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3694
Total magnetisation
2.0879
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Be12Cr Be2Cr DyBe13

Computed at

2023-07-11 15:35:06.761348

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: agm005769744).

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 agm005769744
data_agm005769744
_cell_length_a     5.65525
_cell_length_b     5.65525
_cell_length_c     5.65525
_cell_angle_alpha  83.07328
_cell_angle_beta   83.07329
_cell_angle_gamma  83.07329
_cell_volume       177.19980
_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 0.65948 0.65948 0.65948 1.00000
  Be1 Be 0.28733 0.00632 0.70644 1.00000
  Be2 Be 0.70644 0.28733 0.00632 1.00000
  Be3 Be 0.00632 0.70644 0.28733 1.00000
  Be4 Be 0.28733 0.70644 0.00632 1.00000
  Be5 Be 0.00632 0.28733 0.70644 1.00000
  Be6 Be 0.70644 0.00632 0.28733 1.00000
  Be7 Be 0.33960 0.85439 0.33960 1.00000
  Be8 Be 0.33960 0.33960 0.85439 1.00000
  Be9 Be 0.85439 0.33960 0.33960 1.00000
  Be10 Be 0.65182 0.16278 0.65182 1.00000
  Be11 Be 0.65182 0.65182 0.16278 1.00000
  Be12 Be 0.16278 0.65182 0.65182 1.00000
  Be13 Be 0.99936 0.50172 0.99936 1.00000
  Be14 Be 0.99936 0.99936 0.50172 1.00000
  Be15 Be 0.50172 0.99936 0.99936 1.00000
  Be16 Be 0.90747 0.90747 0.90747 1.00000
  Be17 Be 0.10199 0.10199 0.10199 1.00000
  Cr1 Cr 0.33044 0.33044 0.33044 1.00000
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