U3(Cr10P3)2

Alexandria ALEX

Alex-ID: agm008368147 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

U3(Cr10P3)2

Alex-ID

agm008368147

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

367.82

Å³

Cell a

8.0424

Cell b

8.0424

Cell c

8.0424

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U3(Cr10P3)2

3.00 · 10.3%

20.00 · 69.0%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0778

eV/atom

Formation energy

-0.2750

eV/atom

Corrected total energy

-266.7660

Raw total energy

-266.7660

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

33.1682

Total magnetisation

4.7468

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

UCrP UCr5P3 Cr

Computed at

2024-06-01 07:12:39.392343

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: agm008368147).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008368147
data_agm008368147
_cell_length_a     8.04236
_cell_length_b     8.04236
_cell_length_c     8.04236
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       367.82042
_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
  U1 U 0.25000 0.25000 0.25000 1.00000
  U2 U 0.75000 0.75000 0.75000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.10670 0.63110 0.63110 1.00000
  Cr2 Cr 0.36890 0.89330 0.36890 1.00000
  Cr3 Cr 0.00000 0.35153 0.64847 1.00000
  Cr4 Cr 0.00000 0.35153 0.00000 1.00000
  Cr5 Cr 0.35153 0.00000 0.64847 1.00000
  Cr6 Cr 0.63110 0.63110 0.63110 1.00000
  Cr7 Cr 0.35153 0.00000 0.00000 1.00000
  Cr8 Cr 0.64847 0.35153 0.00000 1.00000
  Cr9 Cr 0.00000 0.00000 0.64847 1.00000
  Cr10 Cr 0.64847 0.00000 0.35153 1.00000
  Cr11 Cr 0.35153 0.64847 0.00000 1.00000
  Cr12 Cr 0.00000 0.00000 0.35153 1.00000
  Cr13 Cr 0.00000 0.64847 0.00000 1.00000
  Cr14 Cr 0.00000 0.64847 0.35153 1.00000
  Cr15 Cr 0.63110 0.63110 0.10670 1.00000
  Cr16 Cr 0.89330 0.36890 0.36890 1.00000
  Cr17 Cr 0.36890 0.36890 0.89330 1.00000
  Cr18 Cr 0.36890 0.36890 0.36890 1.00000
  Cr19 Cr 0.63110 0.10670 0.63110 1.00000
  Cr20 Cr 0.64847 0.00000 0.00000 1.00000
  P1 P 0.27559 0.72441 0.72441 1.00000
  P2 P 0.72441 0.27559 0.27559 1.00000
  P3 P 0.27559 0.72441 0.27559 1.00000
  P4 P 0.27559 0.27559 0.72441 1.00000
  P5 P 0.72441 0.72441 0.27559 1.00000
  P6 P 0.72441 0.27559 0.72441 1.00000

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