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Zr(U3C4)2

Alexandria ALEX

Alex-ID: agm071976271 · Space group: P-1 (#2)

Basic Information

Formula
Zr(U3C4)2
Alex-ID
agm071976271
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.26
ų
Cell a
5.9415
Å
Cell b
6.1924
Å
Cell c
6.1160
Å
α angle
101.92
°
β angle
97.71
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(U3C4)2
Zr
1.00 · 6.7%
U
6.00 · 40.0%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.1880
eV/atom
Corrected total energy
-152.8877
eV
Raw total energy
-152.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.4866
Total magnetisation
2.8046
μB

Additional Information

Prototype ID

AB6C8_114_spg148

Decomposition

UC ZrUC2 UC2

Computed at

2024-10-05 13:32:04.654942

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: agm071976271).

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 agm071976271
data_agm071976271
_cell_length_a     5.94152
_cell_length_b     6.19237
_cell_length_c     6.11603
_cell_angle_alpha  101.91678
_cell_angle_beta   97.71382
_cell_angle_gamma  100.19307
_cell_volume       213.26274
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.43630 0.85931 0.71060 1.00000
  U2 U 0.84919 0.71606 0.42386 1.00000
  U3 U 0.76021 0.43788 0.90115 1.00000
  U4 U 0.56370 0.14069 0.28940 1.00000
  U5 U 0.15081 0.28394 0.57614 1.00000
  U6 U 0.23979 0.56212 0.09885 1.00000
  C1 C 0.56066 0.48454 0.59738 1.00000
  C2 C 0.43934 0.51546 0.40262 1.00000
  C3 C 0.79537 0.06724 0.65039 1.00000
  C4 C 0.07580 0.67103 0.76035 1.00000
  C5 C 0.63562 0.79833 0.07018 1.00000
  C6 C 0.20463 0.93276 0.34961 1.00000
  C7 C 0.92420 0.32897 0.23965 1.00000
  C8 C 0.36438 0.20167 0.92982 1.00000
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