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Ce4ZrU3P8

Alexandria ALEX

Alex-ID: agm004736775 · Space group: R-3m (#166)

Basic Information

Formula
Ce4ZrU3P8
Alex-ID
agm004736775
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.31
ų
Cell a
7.9300
Å
Cell b
8.0007
Å
Cell c
7.9295
Å
α angle
119.70
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ZrU3P8
Ce
4.00 · 25.0%
Zr
1.00 · 6.3%
U
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.2844
eV/atom
Corrected total energy
-129.9775
eV
Raw total energy
-129.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
30.5398
Total magnetisation
-7.7277
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ZrU3P4 CeP

Computed at

2023-02-05 05:23:27.456051

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: agm004736775).

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 agm004736775
data_agm004736775
_cell_length_a     7.92998
_cell_length_b     8.00066
_cell_length_c     7.92954
_cell_angle_alpha  119.70404
_cell_angle_beta   120.00185
_cell_angle_gamma  90.00000
_cell_volume       357.31170
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  P1 P 0.24243 0.73444 0.99202 1.00000
  P2 P 0.24243 0.73446 0.48487 1.00000
  P3 P 0.25374 0.26128 0.50749 1.00000
  P4 P 0.74959 0.73444 0.99202 1.00000
  P5 P 0.25041 0.26556 0.00798 1.00000
  P6 P 0.74626 0.73872 0.49251 1.00000
  P7 P 0.75757 0.26554 0.51513 1.00000
  P8 P 0.75757 0.26556 0.00798 1.00000
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