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UMnH5

Alexandria ALEX

Alex-ID: agm007354995 · Space group: P2_1/m (#11)

Basic Information

Formula
UMnH5
Alex-ID
agm007354995
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
102.93
ų
Cell a
4.3975
Å
Cell b
4.2375
Å
Cell c
5.8746
Å
α angle
109.91
°
β angle
89.98
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnH5
U
2.00 · 14.3%
Mn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-77.2251
eV
Raw total energy
-77.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.5596
Total magnetisation
3.2235
μB

Additional Information

Prototype ID

ABC5_618_spg63

Decomposition

UMnH5

Computed at

2024-02-09 13:47:00

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: agm007354995).

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 agm007354995
data_agm007354995
_cell_length_a     4.39753
_cell_length_b     4.23754
_cell_length_c     5.87465
_cell_angle_alpha  109.90981
_cell_angle_beta   89.98330
_cell_angle_gamma  90.04839
_cell_volume       102.92904
_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 0.74998 0.38463 0.70597 1.00000
  U2 U 0.25002 0.61537 0.29403 1.00000
  Mn1 Mn 0.74991 0.12292 0.16872 1.00000
  Mn2 Mn 0.25009 0.87708 0.83128 1.00000
  H1 H 0.51233 0.77139 0.01249 1.00000
  H2 H 0.48093 0.12911 0.36544 1.00000
  H3 H 0.24993 0.47872 0.66320 1.00000
  H4 H 0.01859 0.12870 0.36543 1.00000
  H5 H 0.98772 0.77169 0.01279 1.00000
  H6 H 0.01228 0.22831 0.98721 1.00000
  H7 H 0.98141 0.87130 0.63457 1.00000
  H8 H 0.75007 0.52128 0.33680 1.00000
  H9 H 0.51907 0.87089 0.63456 1.00000
  H10 H 0.48767 0.22861 0.98751 1.00000
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