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BaPuCd10

Alexandria ALEX

Alex-ID: agm005589232 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
BaPuCd10
Alex-ID
agm005589232
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
310.27
ų
Cell a
4.9331
Å
Cell b
6.0115
Å
Cell c
10.4626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPuCd10
Ba
1.00 · 8.3%
Pu
1.00 · 8.3%
Cd
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.1002
eV/atom
Corrected total energy
-26.6927
eV
Raw total energy
-26.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
19.1695
Total magnetisation
5.8946
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

BaCd11 PuCd2 Ba3Cd11

Computed at

2023-06-09 04:51:59.603831

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: agm005589232).

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 agm005589232
data_agm005589232
_cell_length_a     4.93314
_cell_length_b     6.01147
_cell_length_c     10.46262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.27327
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.34282 1.00000
  Cd2 Cd 0.00000 0.50000 0.82225 1.00000
  Cd3 Cd 0.00000 0.50000 0.17775 1.00000
  Cd4 Cd 0.00000 0.00000 0.65718 1.00000
  Cd5 Cd 0.50000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Cd7 Cd 0.50000 0.25401 0.25805 1.00000
  Cd8 Cd 0.50000 0.74599 0.74195 1.00000
  Cd9 Cd 0.50000 0.74599 0.25805 1.00000
  Cd10 Cd 0.50000 0.25401 0.74195 1.00000
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