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Ce2Nd3HoBi6

Alexandria ALEX

Alex-ID: agm040802903 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Nd3HoBi6
Alex-ID
agm040802903
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.39
ų
Cell a
10.2453
Å
Cell b
10.2453
Å
Cell c
9.1679
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd3HoBi6
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Ho
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.8769
eV/atom
Corrected total energy
-64.5715
eV
Raw total energy
-64.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.7259
Total magnetisation
1.6365
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeHo5Bi6 CeHoBi2 CeNd2Bi3

Computed at

2025-01-02 06:37:11

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: agm040802903).

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 agm040802903
data_agm040802903
_cell_length_a     10.24529
_cell_length_b     10.24529
_cell_length_c     9.16793
_cell_angle_alpha  76.99406
_cell_angle_beta   103.00594
_cell_angle_gamma  154.14008
_cell_volume       408.39458
_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 0.16545 0.83455 0.33168 1.00000
  Ce2 Ce 0.83455 0.16545 0.66832 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16726 0.83274 0.83418 1.00000
  Nd3 Nd 0.83274 0.16726 0.16582 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66403 0.33597 0.08342 1.00000
  Bi2 Bi 0.33247 0.66753 0.41810 1.00000
  Bi3 Bi 0.33597 0.66403 0.91658 1.00000
  Bi4 Bi 0.00008 0.99992 0.75654 1.00000
  Bi5 Bi 0.99992 0.00008 0.24346 1.00000
  Bi6 Bi 0.66753 0.33247 0.58190 1.00000
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