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CaPuGa4

Alexandria ALEX

Alex-ID: agm005782016 · Space group: Pmmm (#47)

Basic Information

Formula
CaPuGa4
Alex-ID
agm005782016
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
126.22
ų
Cell a
3.5377
Å
Cell b
4.5233
Å
Cell c
7.8881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuGa4
Ca
1.00 · 16.7%
Pu
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.4095
eV/atom
Corrected total energy
-30.9084
eV
Raw total energy
-30.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.2637
Total magnetisation
5.8623
μB

Additional Information

Prototype ID

ABC4_2618_spg47

Decomposition

CaGa2 PuGa2

Computed at

2023-07-27 09:02:52.476815

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: agm005782016).

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 agm005782016
data_agm005782016
_cell_length_a     3.53767
_cell_length_b     4.52328
_cell_length_c     7.88806
_cell_angle_alpha  90.00019
_cell_angle_beta   89.99946
_cell_angle_gamma  89.99932
_cell_volume       126.22393
_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
  Ca1 Ca 0.99855 0.99729 0.49814 1.00000
  Pu1 Pu 0.99849 0.49729 0.99814 1.00000
  Ga1 Ga 0.49862 0.99728 0.16385 1.00000
  Ga2 Ga 0.49856 0.99730 0.83243 1.00000
  Ga3 Ga 0.49870 0.49729 0.66428 1.00000
  Ga4 Ga 0.49861 0.49728 0.33200 1.00000
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