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Dy4MgBi2

Alexandria ALEX

Alex-ID: agm003449124 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy4MgBi2
Alex-ID
agm003449124
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
427.61
ų
Cell a
6.4212
Å
Cell b
6.6441
Å
Cell c
10.0393
Å
α angle
90.00
°
β angle
93.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4MgBi2
Dy
8.00 · 57.1%
Mg
2.00 · 14.3%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-59.9083
eV
Raw total energy
-59.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.7535
Total magnetisation
-0.0150
μB

Additional Information

Prototype ID

AB2C4_962_spg11

Decomposition

Dy5Bi3 DyMg3 DyMg

Computed at

2022-02-18 00:19:28.259477

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: agm003449124).

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 agm003449124
data_agm003449124
_cell_length_a     6.42115
_cell_length_b     6.64405
_cell_length_c     10.03935
_cell_angle_alpha  90.00000
_cell_angle_beta   93.25266
_cell_angle_gamma  90.00000
_cell_volume       427.61349
_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 0.55627 0.49123 0.24585 1.00000
  Dy2 Dy 0.96364 0.75000 0.76315 1.00000
  Dy3 Dy 0.03636 0.25000 0.23685 1.00000
  Dy4 Dy 0.55627 0.00877 0.24585 1.00000
  Dy5 Dy 0.84190 0.25000 0.56987 1.00000
  Dy6 Dy 0.44373 0.99123 0.75415 1.00000
  Dy7 Dy 0.44373 0.50877 0.75415 1.00000
  Dy8 Dy 0.15810 0.75000 0.43013 1.00000
  Mg1 Mg 0.17983 0.75000 0.08364 1.00000
  Mg2 Mg 0.82017 0.25000 0.91636 1.00000
  Bi1 Bi 0.71056 0.75000 0.00706 1.00000
  Bi2 Bi 0.28944 0.25000 0.99294 1.00000
  Bi3 Bi 0.32587 0.25000 0.48836 1.00000
  Bi4 Bi 0.67413 0.75000 0.51164 1.00000
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