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CeZrU2As5

Alexandria ALEX

Alex-ID: agm005174577 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeZrU2As5
Alex-ID
agm005174577
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.67
ų
Cell a
4.8246
Å
Cell b
4.8246
Å
Cell c
10.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrU2As5
Ce
1.00 · 11.1%
Zr
1.00 · 11.1%
U
2.00 · 22.2%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6612
eV/atom
Formation energy
-0.3253
eV/atom
Corrected total energy
-63.2339
eV
Raw total energy
-63.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0940
Total magnetisation
5.1341
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

U3As4 UAs2 CeZrAs2

Computed at

2023-01-21 02:06:05.684717

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: agm005174577).

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 agm005174577
data_agm005174577
_cell_length_a     4.82462
_cell_length_b     4.82462
_cell_length_c     10.63997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.66573
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.31040 1.00000
  U2 U 0.50000 0.50000 0.68960 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.74774 1.00000
  As4 As 0.00000 0.00000 0.25226 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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