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La2Pu(CrC2)2

Alexandria ALEX

Alex-ID: agm004560656 · Space group: C2/m (#12)

Basic Information

Formula
La2Pu(CrC2)2
Alex-ID
agm004560656
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.24
ų
Cell a
3.5116
Å
Cell b
6.9889
Å
Cell c
6.0954
Å
α angle
109.14
°
β angle
90.00
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu(CrC2)2
La
2.00 · 22.2%
Pu
1.00 · 11.1%
Cr
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.0550
eV/atom
Corrected total energy
-80.8241
eV
Raw total energy
-80.8240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.5229
Total magnetisation
5.3953
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Pu2Cr2C3 La2Cr2C3 LaC2 Pu

Computed at

2022-06-19 11:20:27.117457

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: agm004560656).

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 agm004560656
data_agm004560656
_cell_length_a     3.51157
_cell_length_b     6.98890
_cell_length_c     6.09540
_cell_angle_alpha  109.13617
_cell_angle_beta   90.00000
_cell_angle_gamma  104.55001
_cell_volume       136.23883
_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
  La1 La 0.86837 0.73674 0.46963 1.00000
  La2 La 0.13163 0.26326 0.53037 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.31777 0.63553 0.99739 1.00000
  Cr2 Cr 0.68223 0.36447 0.00261 1.00000
  C1 C 0.78435 0.56870 0.83298 1.00000
  C2 C 0.21565 0.43130 0.16702 1.00000
  C3 C 0.45044 0.90088 0.21997 1.00000
  C4 C 0.54956 0.09912 0.78003 1.00000
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