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U2Mn(PO11)2

Alexandria ALEX

Alex-ID: agm005250019 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U2Mn(PO11)2
Alex-ID
agm005250019
Elements
4
Sites
27
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.95
ų
Cell a
10.4374
Å
Cell b
10.4374
Å
Cell c
7.0485
Å
α angle
70.64
°
β angle
70.64
°
γ angle
123.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn(PO11)2
U
2.00 · 7.4%
Mn
1.00 · 3.7%
P
2.00 · 7.4%
O
22.00 · 81.5%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-1.9795
eV/atom
Corrected total energy
-205.0916
eV
Raw total energy
-187.9604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
15.1813
Total magnetisation
6.8670
μB

Additional Information

Prototype ID

AB2C2D22_3_spg12

Decomposition

MnO2 UPO10

Computed at

2024-10-13 13:43:35

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: agm005250019).

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 agm005250019
data_agm005250019
_cell_length_a     10.43738
_cell_length_b     10.43738
_cell_length_c     7.04847
_cell_angle_alpha  70.63998
_cell_angle_beta   70.63998
_cell_angle_gamma  123.66656
_cell_volume       454.95237
_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 0.19963 0.80037 0.50000 1.00000
  U2 U 0.80037 0.19963 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.24940 0.75060 0.00000 1.00000
  P2 P 0.75060 0.24940 0.00000 1.00000
  O1 O 0.10054 0.89946 0.50000 1.00000
  O2 O 0.89946 0.10054 0.50000 1.00000
  O3 O 0.29829 0.70171 0.50000 1.00000
  O4 O 0.70171 0.29829 0.50000 1.00000
  O5 O 0.18728 0.78767 0.18956 1.00000
  O6 O 0.21233 0.81272 0.81044 1.00000
  O7 O 0.81272 0.21233 0.81044 1.00000
  O8 O 0.78767 0.18728 0.18956 1.00000
  O9 O 0.87929 0.47703 0.83598 1.00000
  O10 O 0.52297 0.12071 0.16402 1.00000
  O11 O 0.12071 0.52297 0.16402 1.00000
  O12 O 0.47703 0.87929 0.83598 1.00000
  O13 O 0.15011 0.28953 0.94839 1.00000
  O14 O 0.71047 0.84989 0.05161 1.00000
  O15 O 0.84989 0.71047 0.05161 1.00000
  O16 O 0.28953 0.15011 0.94839 1.00000
  O17 O 0.15358 0.15358 0.66882 1.00000
  O18 O 0.84642 0.84642 0.33118 1.00000
  O19 O 0.32958 0.43804 0.83435 1.00000
  O20 O 0.56196 0.67042 0.16565 1.00000
  O21 O 0.67042 0.56196 0.16565 1.00000
  O22 O 0.43804 0.32958 0.83435 1.00000
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