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Ce3Y(UP3)2

Alexandria ALEX

Alex-ID: agm034643944 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y(UP3)2
Alex-ID
agm034643944
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.92
ų
Cell a
9.0200
Å
Cell b
9.0200
Å
Cell c
8.0849
Å
α angle
76.62
°
β angle
103.38
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y(UP3)2
Ce
3.00 · 25.0%
Y
1.00 · 8.3%
U
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.3333
eV/atom
Corrected total energy
-95.3002
eV
Raw total energy
-95.3002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
22.8855
Total magnetisation
6.2856
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeY2P3 CeP UP

Computed at

2025-03-12 23:23:42

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: agm034643944).

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 agm034643944
data_agm034643944
_cell_length_a     9.02003
_cell_length_b     9.02003
_cell_length_c     8.08490
_cell_angle_alpha  76.61814
_cell_angle_beta   103.38186
_cell_angle_gamma  154.31799
_cell_volume       276.92466
_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 0.50000 1.00000
  Ce2 Ce 0.16455 0.83545 0.33349 1.00000
  Ce3 Ce 0.83545 0.16455 0.66651 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83170 0.16830 0.16307 1.00000
  U2 U 0.16830 0.83170 0.83693 1.00000
  P1 P 0.66722 0.33278 0.07759 1.00000
  P2 P 0.66732 0.33268 0.59393 1.00000
  P3 P 0.33278 0.66722 0.92241 1.00000
  P4 P 0.00472 0.99528 0.75507 1.00000
  P5 P 0.99528 0.00472 0.24493 1.00000
  P6 P 0.33268 0.66732 0.40607 1.00000
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