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Na2UMoH8

Alexandria ALEX

Alex-ID: agm007727140 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Na2UMoH8
Alex-ID
agm007727140
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
115.36
ų
Cell a
3.2951
Å
Cell b
5.8286
Å
Cell c
6.0075
Å
α angle
88.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UMoH8
Na
2.00 · 16.7%
U
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-52.5373
eV
Raw total energy
-52.5373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.9145
Total magnetisation
1.9243
μB

Additional Information

Prototype ID

ABC2D8_359_spg10

Decomposition

Na3MoH8 NaH UH3 Mo

Computed at

2024-02-09 01:24:52

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: agm007727140).

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 agm007727140
data_agm007727140
_cell_length_a     3.29509
_cell_length_b     5.82862
_cell_length_c     6.00751
_cell_angle_alpha  88.89029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.35758
_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 0.50000 0.50540 0.73043 1.00000
  Na2 Na 0.50000 0.49460 0.26957 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.24275 0.29566 1.00000
  H2 H 0.50000 0.00086 0.68558 1.00000
  H3 H 0.00000 0.75389 0.30685 1.00000
  H4 H 0.00000 0.75725 0.70434 1.00000
  H5 H 0.50000 0.99914 0.31442 1.00000
  H6 H 0.00000 0.24611 0.69315 1.00000
  H7 H 0.50000 0.25062 0.99719 1.00000
  H8 H 0.50000 0.74938 0.00281 1.00000
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