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UMn(CuH3)2

Alexandria ALEX

Alex-ID: agm007705135 · Space group: C2/c (#15)

Basic Information

Formula
UMn(CuH3)2
Alex-ID
agm007705135
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.70
ų
Cell a
5.7408
Å
Cell b
5.7408
Å
Cell c
5.4186
Å
α angle
78.03
°
β angle
78.03
°
γ angle
98.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn(CuH3)2
U
2.00 · 10.0%
Mn
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-97.6788
eV
Raw total energy
-97.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
12.7722
Total magnetisation
11.3748
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

UMnH5 Cu CuH4

Computed at

2024-02-09 12:02:53

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: agm007705135).

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 agm007705135
data_agm007705135
_cell_length_a     5.74081
_cell_length_b     5.74081
_cell_length_c     5.41856
_cell_angle_alpha  78.02807
_cell_angle_beta   78.02807
_cell_angle_gamma  98.12116
_cell_volume       167.69635
_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 0.17233 0.82767 0.75000 1.00000
  U2 U 0.82767 0.17233 0.25000 1.00000
  Mn1 Mn 0.58713 0.41287 0.75000 1.00000
  Mn2 Mn 0.41287 0.58713 0.25000 1.00000
  Cu1 Cu 0.95399 0.67700 0.33484 1.00000
  Cu2 Cu 0.32300 0.04601 0.16516 1.00000
  Cu3 Cu 0.04601 0.32300 0.66516 1.00000
  Cu4 Cu 0.67700 0.95399 0.83484 1.00000
  H1 H 0.53022 0.11853 0.62552 1.00000
  H2 H 0.88147 0.46978 0.87448 1.00000
  H3 H 0.46978 0.88147 0.37448 1.00000
  H4 H 0.11853 0.53022 0.12552 1.00000
  H5 H 0.84497 0.83913 0.56547 1.00000
  H6 H 0.16087 0.15503 0.93453 1.00000
  H7 H 0.15503 0.16087 0.43453 1.00000
  H8 H 0.83913 0.84497 0.06547 1.00000
  H9 H 0.47704 0.67258 0.89077 1.00000
  H10 H 0.32742 0.52296 0.60923 1.00000
  H11 H 0.52296 0.32742 0.10923 1.00000
  H12 H 0.67258 0.47704 0.39077 1.00000
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