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Dy3Er(ThBi3)2

Alexandria ALEX

Alex-ID: agm034290277 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er(ThBi3)2
Alex-ID
agm034290277
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.20
ų
Cell a
7.8315
Å
Cell b
7.8315
Å
Cell c
7.8040
Å
α angle
80.37
°
β angle
99.63
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er(ThBi3)2
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.7569
eV/atom
Corrected total energy
-65.5876
eV
Raw total energy
-65.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.1423
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy2ErThBi4 Dy3ThBi4 Th2Bi Th3Bi4

Computed at

2024-12-05 03:00:17

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: agm034290277).

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 agm034290277
data_agm034290277
_cell_length_a     7.83154
_cell_length_b     7.83154
_cell_length_c     7.80397
_cell_angle_alpha  80.37428
_cell_angle_beta   99.62572
_cell_angle_gamma  59.90441
_cell_volume       390.20083
_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 0.16996 0.16996 0.00000 1.00000
  Dy2 Dy 0.83004 0.83004 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33456 0.33456 0.50000 1.00000
  Th2 Th 0.66544 0.66544 0.50000 1.00000
  Bi1 Bi 0.41136 0.91587 0.75394 1.00000
  Bi2 Bi 0.24045 0.75955 0.24197 1.00000
  Bi3 Bi 0.58864 0.08413 0.24606 1.00000
  Bi4 Bi 0.08413 0.58864 0.75394 1.00000
  Bi5 Bi 0.75955 0.24045 0.75803 1.00000
  Bi6 Bi 0.91587 0.41136 0.24606 1.00000
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