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Ca2Dy(ThBi2)3

Alexandria ALEX

Alex-ID: agm025896137 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Dy(ThBi2)3
Alex-ID
agm025896137
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.27
ų
Cell a
10.2294
Å
Cell b
10.2294
Å
Cell c
9.1505
Å
α angle
77.68
°
β angle
102.32
°
γ angle
154.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy(ThBi2)3
Ca
2.00 · 16.7%
Dy
1.00 · 8.3%
Th
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.7365
eV/atom
Corrected total energy
-62.9985
eV
Raw total energy
-62.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CaDy3(ThBi3)2 Ca3Th5Bi8 CaThBi2

Computed at

2025-03-10 16:05:30

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: agm025896137).

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 agm025896137
data_agm025896137
_cell_length_a     10.22940
_cell_length_b     10.22940
_cell_length_c     9.15045
_cell_angle_alpha  77.68043
_cell_angle_beta   102.31957
_cell_angle_gamma  154.01996
_cell_volume       409.26569
_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 0.83295 0.16705 0.16559 1.00000
  Ca2 Ca 0.16705 0.83295 0.83441 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83180 0.16820 0.66703 1.00000
  Th3 Th 0.16820 0.83180 0.33297 1.00000
  Bi1 Bi 0.33555 0.66445 0.41767 1.00000
  Bi2 Bi 0.66601 0.33399 0.08368 1.00000
  Bi3 Bi 0.66445 0.33555 0.58233 1.00000
  Bi4 Bi 0.99991 0.00009 0.74485 1.00000
  Bi5 Bi 0.00009 0.99991 0.25515 1.00000
  Bi6 Bi 0.33399 0.66601 0.91632 1.00000
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