Navigation

HEAS Data Platform · Materials Science Database

U2P2H

Alexandria ALEX

Alex-ID: agm007299479 · Space group: Ibam (#72)

Basic Information

Formula
U2P2H
Alex-ID
agm007299479
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
172.69
ų
Cell a
6.8285
Å
Cell b
6.8285
Å
Cell c
6.8285
Å
α angle
132.12
°
β angle
131.74
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2P2H
U
4.00 · 40.0%
P
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.8515
eV/atom
Corrected total energy
-81.7864
eV
Raw total energy
-81.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
16.6780
Total magnetisation
8.2019
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

UPH UP

Computed at

2024-10-15 21:33:32.065713

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: agm007299479).

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 agm007299479
data_agm007299479
_cell_length_a     6.82850
_cell_length_b     6.82850
_cell_length_c     6.82850
_cell_angle_alpha  132.12470
_cell_angle_beta   131.74187
_cell_angle_gamma  70.33487
_cell_volume       172.68864
_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 0.11097 0.88541 0.22556 1.00000
  U2 U 0.88903 0.11459 0.77444 1.00000
  U3 U 0.34016 0.61459 0.72556 1.00000
  U4 U 0.65984 0.38541 0.27444 1.00000
  P1 P 0.14405 0.36100 0.78304 1.00000
  P2 P 0.85595 0.63900 0.21696 1.00000
  P3 P 0.42204 0.13900 0.28304 1.00000
  P4 P 0.57796 0.86100 0.71696 1.00000
  H1 H 0.00000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.75000 0.75000 1.00000
Get direct link