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DyBi2C

Alexandria ALEX

Alex-ID: agm005281898 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
DyBi2C
Alex-ID
agm005281898
Elements
3
Sites
32
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
781.73
ų
Cell a
10.9408
Å
Cell b
10.9408
Å
Cell c
6.5306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBi2C
Dy
8.00 · 25.0%
Bi
16.00 · 50.0%
C
8.00 · 25.0%

Energy & Stability

Energy above hull
1.0721
eV/atom
Formation energy
0.6434
eV/atom
Corrected total energy
-152.1263
eV
Raw total energy
-152.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_325_spg135

Decomposition

DyBi C Bi

Computed at

2024-10-04 02:55:19

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: agm005281898).

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 agm005281898
data_agm005281898
_cell_length_a     10.94081
_cell_length_b     10.94081
_cell_length_c     6.53065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       781.72808
_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 0.16734 0.66734 0.25000 1.00000
  Dy2 Dy 0.83266 0.33266 0.75000 1.00000
  Dy3 Dy 0.83266 0.33266 0.25000 1.00000
  Dy4 Dy 0.33266 0.16734 0.75000 1.00000
  Dy5 Dy 0.16734 0.66734 0.75000 1.00000
  Dy6 Dy 0.66734 0.83266 0.25000 1.00000
  Dy7 Dy 0.66734 0.83266 0.75000 1.00000
  Dy8 Dy 0.33266 0.16734 0.25000 1.00000
  Bi1 Bi 0.10141 0.38956 0.00000 1.00000
  Bi2 Bi 0.89859 0.61044 0.00000 1.00000
  Bi3 Bi 0.61044 0.10141 0.50000 1.00000
  Bi4 Bi 0.39859 0.88956 0.00000 1.00000
  Bi5 Bi 0.38956 0.89859 0.50000 1.00000
  Bi6 Bi 0.60141 0.11044 0.00000 1.00000
  Bi7 Bi 0.88956 0.60141 0.50000 1.00000
  Bi8 Bi 0.11044 0.39859 0.50000 1.00000
  Bi9 Bi 0.92025 0.11330 0.00000 1.00000
  Bi10 Bi 0.07975 0.88670 0.00000 1.00000
  Bi11 Bi 0.88670 0.92025 0.50000 1.00000
  Bi12 Bi 0.57975 0.61330 0.00000 1.00000
  Bi13 Bi 0.11330 0.07975 0.50000 1.00000
  Bi14 Bi 0.42025 0.38670 0.00000 1.00000
  Bi15 Bi 0.61330 0.42025 0.50000 1.00000
  Bi16 Bi 0.38670 0.57975 0.50000 1.00000
  C1 C 0.35575 0.59211 0.00000 1.00000
  C2 C 0.64425 0.40789 0.00000 1.00000
  C3 C 0.40789 0.35575 0.50000 1.00000
  C4 C 0.14425 0.09211 0.00000 1.00000
  C5 C 0.59211 0.64425 0.50000 1.00000
  C6 C 0.85575 0.90789 0.00000 1.00000
  C7 C 0.09211 0.85575 0.50000 1.00000
  C8 C 0.90789 0.14425 0.50000 1.00000
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