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CePu4Co10(B2C)5

Alexandria ALEX

Alex-ID: agm011044690 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CePu4Co10(B2C)5
Alex-ID
agm011044690
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.39
ų
Cell a
5.6732
Å
Cell b
5.6732
Å
Cell c
17.8026
Å
α angle
71.91
°
β angle
71.91
°
γ angle
36.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu4Co10(B2C)5
Ce
1.00 · 3.3%
Pu
4.00 · 13.3%
Co
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3523
eV/atom
Corrected total energy
-257.9609
eV
Raw total energy
-257.9609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
49.6025
Total magnetisation
0.2688
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

CeCo2B2C PuCoBC CoB

Computed at

2024-11-14 06:21:31.206920

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: agm011044690).

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 agm011044690
data_agm011044690
_cell_length_a     5.67325
_cell_length_b     5.67325
_cell_length_c     17.80260
_cell_angle_alpha  71.91498
_cell_angle_beta   71.91498
_cell_angle_gamma  36.67130
_cell_volume       323.38654
_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 0.00000 1.00000
  Pu1 Pu 0.99889 0.99889 0.79839 1.00000
  Pu2 Pu 0.00093 0.00093 0.59850 1.00000
  Pu3 Pu 0.99907 0.99907 0.40150 1.00000
  Pu4 Pu 0.00111 0.00111 0.20161 1.00000
  Co1 Co 0.74849 0.74849 0.94963 1.00000
  Co2 Co 0.75162 0.75162 0.15112 1.00000
  Co3 Co 0.75097 0.75097 0.35077 1.00000
  Co4 Co 0.75001 0.75001 0.54988 1.00000
  Co5 Co 0.74967 0.74967 0.74917 1.00000
  Co6 Co 0.25151 0.25151 0.05037 1.00000
  Co7 Co 0.25033 0.25033 0.25083 1.00000
  Co8 Co 0.24999 0.24999 0.45012 1.00000
  Co9 Co 0.24903 0.24903 0.64923 1.00000
  Co10 Co 0.24838 0.24838 0.84888 1.00000
  B1 B 0.65092 0.65092 0.07090 1.00000
  B2 B 0.64999 0.64999 0.27116 1.00000
  B3 B 0.64931 0.64931 0.46979 1.00000
  B4 B 0.64795 0.64795 0.67003 1.00000
  B5 B 0.64750 0.64750 0.86849 1.00000
  B6 B 0.34908 0.34908 0.92910 1.00000
  B7 B 0.35250 0.35250 0.13151 1.00000
  B8 B 0.35205 0.35205 0.32997 1.00000
  B9 B 0.35069 0.35069 0.53021 1.00000
  B10 B 0.35001 0.35001 0.72884 1.00000
  C1 C 0.50179 0.50179 0.10391 1.00000
  C2 C 0.50104 0.50104 0.30096 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.49896 0.49896 0.69904 1.00000
  C5 C 0.49821 0.49821 0.89609 1.00000
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