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U(MnH2)4

Alexandria ALEX

Alex-ID: agm097364510 · Space group: P1 (#1)

Basic Information

Formula
U(MnH2)4
Alex-ID
agm097364510
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.44
ų
Cell a
4.7967
Å
Cell b
4.9554
Å
Cell c
5.1132
Å
α angle
119.96
°
β angle
97.33
°
γ angle
86.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(MnH2)4
U
1.00 · 7.7%
Mn
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-74.1394
eV
Raw total energy
-74.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.4017
Total magnetisation
4.3255
μB

Additional Information

Prototype ID

AB4C8_360_spg1

Decomposition

MnH2 UMnH5 Mn4H3

Computed at

2025-06-16 01:29:41

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: agm097364510).

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 agm097364510
data_agm097364510
_cell_length_a     4.79665
_cell_length_b     4.95537
_cell_length_c     5.11323
_cell_angle_alpha  119.95754
_cell_angle_beta   97.32702
_cell_angle_gamma  86.52389
_cell_volume       104.43881
_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 0.54677 0.06177 0.04319 1.00000
  Mn1 Mn 0.10367 0.02032 0.03512 1.00000
  Mn2 Mn 0.97199 0.51354 0.52038 1.00000
  Mn3 Mn 0.91802 0.52308 0.02143 1.00000
  Mn4 Mn 0.05304 0.02695 0.53675 1.00000
  H1 H 0.22740 0.24281 0.42205 1.00000
  H2 H 0.18032 0.61926 0.86901 1.00000
  H3 H 0.58211 0.56989 0.98573 1.00000
  H4 H 0.77152 0.31508 0.62358 1.00000
  H5 H 0.17305 0.63671 0.34099 1.00000
  H6 H 0.39992 0.02799 0.59995 1.00000
  H7 H 0.71547 0.55723 0.29971 1.00000
  H8 H 0.85672 0.88536 0.70211 1.00000
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