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La2U(CrC2)2

Alexandria ALEX

Alex-ID: agm004560652 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2U(CrC2)2
Alex-ID
agm004560652
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.98
ų
Cell a
3.4769
Å
Cell b
6.8908
Å
Cell c
6.1375
Å
α angle
107.83
°
β angle
90.00
°
γ angle
104.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2U(CrC2)2
La
2.00 · 22.2%
U
1.00 · 11.1%
Cr
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-77.8021
eV
Raw total energy
-77.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.8434
Total magnetisation
1.5084
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

LaC La2Cr2C3 U2Cr2C3

Computed at

2022-06-19 11:09:56.568185

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: agm004560652).

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 agm004560652
data_agm004560652
_cell_length_a     3.47693
_cell_length_b     6.89078
_cell_length_c     6.13747
_cell_angle_alpha  107.83253
_cell_angle_beta   90.00000
_cell_angle_gamma  104.61301
_cell_volume       134.97622
_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 0.86716 0.73432 0.46537 1.00000
  La2 La 0.13284 0.26568 0.53463 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.31708 0.63416 0.99857 1.00000
  Cr2 Cr 0.68292 0.36584 0.00143 1.00000
  C1 C 0.78530 0.57059 0.82854 1.00000
  C2 C 0.21470 0.42941 0.17146 1.00000
  C3 C 0.45673 0.91345 0.21907 1.00000
  C4 C 0.54327 0.08655 0.78093 1.00000
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