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Dy3(YBi)4

Alexandria ALEX

Alex-ID: agm003377779 · Space group: Immm (#71)

Basic Information

Formula
Dy3(YBi)4
Alex-ID
agm003377779
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.67
ų
Cell a
4.0986
Å
Cell b
9.3284
Å
Cell c
10.2412
Å
α angle
117.09
°
β angle
101.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(YBi)4
Dy
3.00 · 27.3%
Y
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-61.3031
eV
Raw total energy
-61.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
12.7696
Total magnetisation
2.7796
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Dy2(YBi)3 Dy

Computed at

2022-02-09 07:39:20.637077

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: agm003377779).

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 agm003377779
data_agm003377779
_cell_length_a     4.09856
_cell_length_b     9.32844
_cell_length_c     10.24118
_cell_angle_alpha  117.09310
_cell_angle_beta   101.54293
_cell_angle_gamma  90.00000
_cell_volume       339.66737
_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 0.10215 0.10215 0.20430 1.00000
  Dy2 Dy 0.89785 0.89785 0.79570 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.33416 0.14898 0.66831 1.00000
  Y2 Y 0.66584 0.48067 0.33169 1.00000
  Y3 Y 0.66584 0.85102 0.33169 1.00000
  Y4 Y 0.33416 0.51933 0.66831 1.00000
  Bi1 Bi 0.26223 0.76223 0.52446 1.00000
  Bi2 Bi 0.73777 0.23777 0.47554 1.00000
  Bi3 Bi 0.50000 0.79581 0.00000 1.00000
  Bi4 Bi 0.50000 0.20419 1.00000 1.00000
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