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Ce3Zr2UAs6

Alexandria ALEX

Alex-ID: agm034905487 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Zr2UAs6
Alex-ID
agm034905487
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.17
ų
Cell a
9.1023
Å
Cell b
9.1023
Å
Cell c
8.1791
Å
α angle
76.66
°
β angle
103.34
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zr2UAs6
Ce
3.00 · 25.0%
Zr
2.00 · 16.7%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.2170
eV/atom
Corrected total energy
-88.6872
eV
Raw total energy
-88.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
19.8625
Total magnetisation
4.1347
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

ZrUAs2 CeZrAs2 CeAs

Computed at

2025-03-10 15:12:51

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: agm034905487).

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 agm034905487
data_agm034905487
_cell_length_a     9.10229
_cell_length_b     9.10229
_cell_length_c     8.17908
_cell_angle_alpha  76.66353
_cell_angle_beta   103.33647
_cell_angle_gamma  154.23786
_cell_volume       286.16712
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16372 0.83628 0.83042 1.00000
  Ce3 Ce 0.83628 0.16372 0.16958 1.00000
  Zr1 Zr 0.82917 0.17083 0.66192 1.00000
  Zr2 Zr 0.17083 0.82917 0.33808 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.66818 0.33182 0.57184 1.00000
  As2 As 0.66857 0.33143 0.09909 1.00000
  As3 As 0.33182 0.66818 0.42816 1.00000
  As4 As 0.00788 0.99212 0.25900 1.00000
  As5 As 0.99212 0.00788 0.74100 1.00000
  As6 As 0.33143 0.66857 0.90091 1.00000
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