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UMn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007404780 · Space group: C2/m (#12)

Basic Information

Formula
UMn(H4Pd)2
Alex-ID
agm007404780
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.47
ų
Cell a
4.7696
Å
Cell b
4.5783
Å
Cell c
4.5888
Å
α angle
105.69
°
β angle
90.02
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn(H4Pd)2
U
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.1082
eV/atom
Corrected total energy
-58.0599
eV
Raw total energy
-58.0599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.5048
Total magnetisation
0.5446
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

H4Pd UMnPd6 UMnH5

Computed at

2024-03-26 09:08:57.700993

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: agm007404780).

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 agm007404780
data_agm007404780
_cell_length_a     4.76959
_cell_length_b     4.57829
_cell_length_c     4.58876
_cell_angle_alpha  105.68697
_cell_angle_beta   90.02042
_cell_angle_gamma  89.96419
_cell_volume       96.47039
_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 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49979 0.57763 0.42389 1.00000
  H2 H 0.84285 0.96953 0.32905 1.00000
  H3 H 0.50021 0.42237 0.57611 1.00000
  H4 H 0.84133 0.32984 0.97126 1.00000
  H5 H 0.15867 0.67016 0.02874 1.00000
  H6 H 0.29194 0.16924 0.16850 1.00000
  H7 H 0.70806 0.83076 0.83150 1.00000
  H8 H 0.15715 0.03047 0.67095 1.00000
  Pd1 Pd 0.50011 0.81040 0.19004 1.00000
  Pd2 Pd 0.49989 0.18960 0.80996 1.00000
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