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U2P2H5

Alexandria ALEX

Alex-ID: agm007138616 · Space group: C2 (#5)

Basic Information

Formula
U2P2H5
Alex-ID
agm007138616
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
187.47
ų
Cell a
7.0439
Å
Cell b
7.0439
Å
Cell c
7.2256
Å
α angle
84.54
°
β angle
84.54
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2P2H5
U
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
-0.3079
eV/atom
Corrected total energy
-104.7321
eV
Raw total energy
-104.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.2562
Total magnetisation
6.3834
μB

Additional Information

Prototype ID

A2B2C5_1464_spg12

Decomposition

UPH H2

Computed at

2024-01-27 21:22:05.700116

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: agm007138616).

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 agm007138616
data_agm007138616
_cell_length_a     7.04387
_cell_length_b     7.04387
_cell_length_c     7.22564
_cell_angle_alpha  84.53571
_cell_angle_beta   84.53571
_cell_angle_gamma  31.70216
_cell_volume       187.47204
_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 0.31558 0.40270 0.41509 1.00000
  U2 U 0.59730 0.68442 0.58491 1.00000
  U3 U 0.85314 0.91742 0.83626 1.00000
  U4 U 0.08258 0.14686 0.16374 1.00000
  P1 P 0.95159 0.04841 0.50000 1.00000
  P2 P 0.43835 0.56165 0.00000 1.00000
  P3 P 0.74066 0.79616 0.20025 1.00000
  P4 P 0.20384 0.25934 0.79975 1.00000
  H1 H 0.23983 0.81019 0.77969 1.00000
  H2 H 0.18981 0.76017 0.22031 1.00000
  H3 H 0.79397 0.28449 0.86611 1.00000
  H4 H 0.71551 0.20603 0.13389 1.00000
  H5 H 0.77286 0.84489 0.56883 1.00000
  H6 H 0.15511 0.22714 0.43117 1.00000
  H7 H 0.36697 0.44596 0.68986 1.00000
  H8 H 0.55404 0.63303 0.31014 1.00000
  H9 H 0.74101 0.71213 0.81794 1.00000
  H10 H 0.28787 0.25899 0.18206 1.00000
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