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CePr2(DyBi2)3

Alexandria ALEX

Alex-ID: agm025999908 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(DyBi2)3
Alex-ID
agm025999908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.48
ų
Cell a
7.8916
Å
Cell b
7.8916
Å
Cell c
7.8774
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(DyBi2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Dy
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.8816
eV/atom
Corrected total energy
-63.1774
eV
Raw total energy
-63.1774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
6.6523
Total magnetisation
0.7347
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeDy5Bi6 CePr5Bi6

Computed at

2024-12-08 05:34:06

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: agm025999908).

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 agm025999908
data_agm025999908
_cell_length_a     7.89160
_cell_length_b     7.89160
_cell_length_c     7.87744
_cell_angle_alpha  80.39462
_cell_angle_beta   99.60538
_cell_angle_gamma  59.99545
_cell_volume       400.48158
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33366 0.33366 0.50000 1.00000
  Pr2 Pr 0.66634 0.66634 0.50000 1.00000
  Dy1 Dy 0.16786 0.16786 0.00000 1.00000
  Dy2 Dy 0.83214 0.83214 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.41662 0.91370 0.75902 1.00000
  Bi2 Bi 0.24378 0.75622 0.24076 1.00000
  Bi3 Bi 0.58338 0.08630 0.24098 1.00000
  Bi4 Bi 0.08630 0.58338 0.75902 1.00000
  Bi5 Bi 0.75622 0.24378 0.75924 1.00000
  Bi6 Bi 0.91370 0.41662 0.24098 1.00000
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