Na2U2MnH8(C3O7)4

Alexandria ALEX

Alex-ID: agm005237477 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2U2MnH8(C3O7)4

Alex-ID

agm005237477

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

611.65

Å³

Cell a

6.5408

Cell b

7.9659

Cell c

13.0123

α angle

75.77

β angle

84.73

γ angle

68.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2U2MnH8(C3O7)4

2.00 · 3.8%

1.00 · 1.9%

8.00 · 15.1%

12.00 · 22.6%

28.00 · 52.8%

Energy & Stability

Energy above hull

0.0889

eV/atom

Formation energy

-1.8096

eV/atom

Corrected total energy

-405.7291

Raw total energy

-384.3841

Electronic Structure

Indirect band gap

0.0937

Direct band gap

0.0983

DOS at Fermi level

14.9963

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C2D8E12F28_0_spg2

Decomposition

Na4UC3O11 MnCO3 UO3 H2O C CO2

Computed at

2024-10-18 16:37:28

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: agm005237477).

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 agm005237477
data_agm005237477
_cell_length_a     6.54079
_cell_length_b     7.96590
_cell_length_c     13.01225
_cell_angle_alpha  75.77090
_cell_angle_beta   84.72808
_cell_angle_gamma  68.54782
_cell_volume       611.65226
_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
  Na1 Na 0.75410 0.83231 0.78898 1.00000
  Na2 Na 0.24590 0.16769 0.21102 1.00000
  U1 U 0.76329 0.33468 0.80544 1.00000
  U2 U 0.23671 0.66532 0.19456 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.93240 0.85041 0.57509 1.00000
  H2 H 0.06760 0.14959 0.42491 1.00000
  H3 H 0.83132 0.05085 0.60328 1.00000
  H4 H 0.16868 0.94915 0.39672 1.00000
  H5 H 0.74750 0.99151 0.30470 1.00000
  H6 H 0.25250 0.00849 0.69530 1.00000
  H7 H 0.66136 0.20158 0.31636 1.00000
  H8 H 0.33864 0.79842 0.68364 1.00000
  C1 C 0.30945 0.24532 0.77721 1.00000
  C2 C 0.69055 0.75468 0.22279 1.00000
  C3 C 0.21814 0.44910 0.78254 1.00000
  C4 C 0.78186 0.55090 0.21746 1.00000
  C5 C 0.80702 0.37733 0.54666 1.00000
  C6 C 0.19298 0.62267 0.45334 1.00000
  C7 C 0.70230 0.57832 0.56187 1.00000
  C8 C 0.29770 0.42168 0.43813 1.00000
  C9 C 0.52557 0.58897 0.97872 1.00000
  C10 C 0.47443 0.41103 0.02128 1.00000
  C11 C 0.97387 0.93190 0.97541 1.00000
  C12 C 0.02613 0.06810 0.02459 1.00000
  O1 O 0.16856 0.17218 0.77141 1.00000
  O2 O 0.83144 0.82782 0.22859 1.00000
  O3 O 0.01174 0.52168 0.79106 1.00000
  O4 O 0.98826 0.47832 0.20894 1.00000
  O5 O 0.35670 0.52800 0.77683 1.00000
  O6 O 0.64330 0.47200 0.22317 1.00000
  O7 O 0.51590 0.16600 0.77721 1.00000
  O8 O 0.48410 0.83400 0.22279 1.00000
  O9 O 0.82631 0.25423 0.63536 1.00000
  O10 O 0.17369 0.74577 0.36464 1.00000
  O11 O 0.68728 0.58957 0.65909 1.00000
  O12 O 0.31272 0.41043 0.34091 1.00000
  O13 O 0.63991 0.71216 0.48346 1.00000
  O14 O 0.36009 0.28784 0.51654 1.00000
  O15 O 0.86327 0.34608 0.45770 1.00000
  O16 O 0.13673 0.65392 0.54230 1.00000
  O17 O 0.63398 0.59776 0.89250 1.00000
  O18 O 0.36602 0.40224 0.10750 1.00000
  O19 O 0.45802 0.71166 0.03183 1.00000
  O20 O 0.54198 0.28834 0.96817 1.00000
  O21 O 0.88631 0.99727 0.88370 1.00000
  O22 O 0.11369 0.00273 0.11630 1.00000
  O23 O 0.01997 0.76784 0.02888 1.00000
  O24 O 0.98003 0.23216 0.97112 1.00000
  O25 O 0.79751 0.94033 0.59988 1.00000
  O26 O 0.20249 0.05967 0.40012 1.00000
  O27 O 0.69029 0.07322 0.35550 1.00000
  O28 O 0.30971 0.92678 0.64450 1.00000

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