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Ce3DyBi2C

Alexandria ALEX

Alex-ID: agm051087282 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3DyBi2C
Alex-ID
agm051087282
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.23
ų
Cell a
8.9680
Å
Cell b
8.9680
Å
Cell c
8.9680
Å
α angle
148.40
°
β angle
148.07
°
γ angle
45.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3DyBi2C
Ce
3.00 · 42.9%
Dy
1.00 · 14.3%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-43.4192
eV
Raw total energy
-43.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.0075
Total magnetisation
3.7170
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

Dy5Bi3C Ce5Bi3C Ce3BiC

Computed at

2024-11-07 01:09:31.399135

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: agm051087282).

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 agm051087282
data_agm051087282
_cell_length_a     8.96801
_cell_length_b     8.96801
_cell_length_c     8.96801
_cell_angle_alpha  148.39594
_cell_angle_beta   148.07284
_cell_angle_gamma  45.54002
_cell_volume       199.23001
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.34424 0.84424 0.50000 1.00000
  Ce3 Ce 0.65576 0.15576 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85906 0.35906 0.50000 1.00000
  Bi2 Bi 0.14094 0.64094 0.50000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
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