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UMn(AlH4)2

Alexandria ALEX

Alex-ID: agm007227619 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
UMn(AlH4)2
Alex-ID
agm007227619
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.33
ų
Cell a
4.0905
Å
Cell b
4.0905
Å
Cell c
6.3030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn(AlH4)2
U
1.00 · 8.3%
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.1752
eV/atom
Corrected total energy
-55.9694
eV
Raw total energy
-55.9694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
5.5932
Total magnetisation
2.5259
μB

Additional Information

Prototype ID

ABC2D8_307_spg12

Decomposition

MnAl2H7 UH3 MnAl Mn4Al11

Computed at

2024-01-28 09:10:07.727100

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: agm007227619).

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 agm007227619
data_agm007227619
_cell_length_a     4.09047
_cell_length_b     4.09047
_cell_length_c     6.30299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.33202
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.85850 1.00000
  Al2 Al 0.33333 0.66667 0.14150 1.00000
  H1 H 0.83296 0.66591 0.18310 1.00000
  H2 H 0.16704 0.83296 0.81690 1.00000
  H3 H 0.33409 0.16704 0.18310 1.00000
  H4 H 0.16704 0.33409 0.81690 1.00000
  H5 H 0.83296 0.16704 0.18310 1.00000
  H6 H 0.66591 0.83296 0.81690 1.00000
  H7 H 0.33333 0.66667 0.42826 1.00000
  H8 H 0.66667 0.33333 0.57174 1.00000
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