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CaDy(ThBi2)2

Alexandria ALEX

Alex-ID: agm014058675 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaDy(ThBi2)2
Alex-ID
agm014058675
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
271.06
ų
Cell a
7.9176
Å
Cell b
7.9176
Å
Cell c
7.9176
Å
α angle
131.70
°
β angle
131.70
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy(ThBi2)2
Ca
1.00 · 12.5%
Dy
1.00 · 12.5%
Th
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-42.8212
eV
Raw total energy
-42.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

CaDy4Th3Bi8 Ca3Th5Bi8

Computed at

2025-03-02 07:23:29

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: agm014058675).

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 agm014058675
data_agm014058675
_cell_length_a     7.91764
_cell_length_b     7.91764
_cell_length_c     7.91764
_cell_angle_alpha  131.69937
_cell_angle_beta   131.69937
_cell_angle_gamma  70.70425
_cell_volume       271.05538
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25343 0.25343 0.00000 1.00000
  Bi4 Bi 0.74657 0.74657 0.00000 1.00000
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