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UMo13P9

Alexandria ALEX

Alex-ID: agm005237805 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
UMo13P9
Alex-ID
agm005237805
Elements
3
Sites
23
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
340.16
ų
Cell a
10.8880
Å
Cell b
10.8880
Å
Cell c
3.3133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMo13P9
U
1.00 · 4.3%
Mo
13.00 · 56.5%
P
9.00 · 39.1%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.5602
eV/atom
Corrected total energy
-213.6669
eV
Raw total energy
-213.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3517
Total magnetisation
1.5076
μB

Additional Information

Prototype ID

AB9C13_5_spg187

Decomposition

Mo3P MoP UP

Computed at

2023-05-09 10:23:24.288194

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: agm005237805).

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 agm005237805
data_agm005237805
_cell_length_a     10.88795
_cell_length_b     10.88795
_cell_length_c     3.31328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.15809
_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 0.66667 0.33333 0.00000 1.00000
  Mo1 Mo 0.24082 0.48165 0.50000 1.00000
  Mo2 Mo 0.24082 0.75918 0.50000 1.00000
  Mo3 Mo 0.52594 0.05189 0.50000 1.00000
  Mo4 Mo 0.52594 0.47406 0.50000 1.00000
  Mo5 Mo 0.94811 0.47406 0.50000 1.00000
  Mo6 Mo 0.99550 0.27912 0.00000 1.00000
  Mo7 Mo 0.72088 0.71638 0.00000 1.00000
  Mo8 Mo 0.72088 0.00450 0.00000 1.00000
  Mo9 Mo 0.99550 0.71638 0.00000 1.00000
  Mo10 Mo 0.28362 0.27912 0.00000 1.00000
  Mo11 Mo 0.00000 0.00000 0.00000 1.00000
  Mo12 Mo 0.51835 0.75918 0.50000 1.00000
  Mo13 Mo 0.28362 0.00450 0.00000 1.00000
  P1 P 0.41189 0.20594 0.50000 1.00000
  P2 P 0.13215 0.56608 0.00000 1.00000
  P3 P 0.43392 0.56608 0.00000 1.00000
  P4 P 0.43392 0.86785 0.00000 1.00000
  P5 P 0.80675 0.90337 0.50000 1.00000
  P6 P 0.09663 0.90337 0.50000 1.00000
  P7 P 0.09663 0.19325 0.50000 1.00000
  P8 P 0.79406 0.20594 0.50000 1.00000
  P9 P 0.79406 0.58811 0.50000 1.00000
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