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Dy3TcBi

Alexandria ALEX

Alex-ID: agm003733136 · Space group: C2/m (#12)

Basic Information

Formula
Dy3TcBi
Alex-ID
agm003733136
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.13
ų
Cell a
4.2045
Å
Cell b
8.1325
Å
Cell c
10.4835
Å
α angle
123.52
°
β angle
90.00
°
γ angle
104.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TcBi
Dy
6.00 · 60.0%
Tc
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.3225
eV/atom
Corrected total energy
-59.3413
eV
Raw total energy
-59.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.4179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1309_spg12

Decomposition

Dy6TcBi2 DyTc2 DyBi

Computed at

2022-04-18 02:33:01.703467

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: agm003733136).

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 agm003733136
data_agm003733136
_cell_length_a     4.20450
_cell_length_b     8.13250
_cell_length_c     10.48345
_cell_angle_alpha  123.51663
_cell_angle_beta   90.00000
_cell_angle_gamma  104.98105
_cell_volume       284.13047
_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 0.82833 0.65666 0.71816 1.00000
  Dy2 Dy 0.17167 0.34334 0.28184 1.00000
  Dy3 Dy 0.57498 0.14996 0.94138 1.00000
  Dy4 Dy 0.42502 0.85004 0.05862 1.00000
  Dy5 Dy 0.87895 0.75790 0.30229 1.00000
  Dy6 Dy 0.12105 0.24210 0.69771 1.00000
  Tc1 Tc 0.22777 0.45554 0.03017 1.00000
  Tc2 Tc 0.77223 0.54446 0.96983 1.00000
  Bi1 Bi 0.40963 0.81925 0.57172 1.00000
  Bi2 Bi 0.59037 0.18075 0.42828 1.00000
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