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Ce3Y2UP6

Alexandria ALEX

Alex-ID: agm031237176 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y2UP6
Alex-ID
agm031237176
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.45
ų
Cell a
9.0268
Å
Cell b
9.0268
Å
Cell c
8.0924
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y2UP6
Ce
3.00 · 25.0%
Y
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.4498
eV/atom
Corrected total energy
-91.8732
eV
Raw total energy
-91.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.7148
Total magnetisation
4.0700
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CeY2P3 CeP UP

Computed at

2025-02-03 00:42:54

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: agm031237176).

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 agm031237176
data_agm031237176
_cell_length_a     9.02677
_cell_length_b     9.02677
_cell_length_c     8.09237
_cell_angle_alpha  77.12000
_cell_angle_beta   102.88000
_cell_angle_gamma  154.19306
_cell_volume       279.45105
_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 0.83282 0.16718 0.66665 1.00000
  Ce3 Ce 0.16718 0.83282 0.33335 1.00000
  Y1 Y 0.83273 0.16727 0.16435 1.00000
  Y2 Y 0.16727 0.83273 0.83565 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33654 0.66346 0.41547 1.00000
  P2 P 0.66741 0.33259 0.08292 1.00000
  P3 P 0.66346 0.33654 0.58453 1.00000
  P4 P 0.00101 0.99899 0.74153 1.00000
  P5 P 0.99899 0.00101 0.25847 1.00000
  P6 P 0.33259 0.66741 0.91708 1.00000
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