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Sm2UH7

Alexandria ALEX

Alex-ID: agm006208705 · Space group: P-1 (#2)

Basic Information

Formula
Sm2UH7
Alex-ID
agm006208705
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.62
ų
Cell a
5.6493
Å
Cell b
6.6548
Å
Cell c
6.5692
Å
α angle
57.69
°
β angle
32.58
°
γ angle
69.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2UH7
U
1.00 · 10.0%
Sm
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-47.6445
eV
Raw total energy
-47.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
7.7134
Total magnetisation
2.9361
μB

Additional Information

Prototype ID

AB2C7_595_spg2

Decomposition

UH3 SmH2

Computed at

2024-02-01 13:19:16

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: agm006208705).

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 agm006208705
data_agm006208705
_cell_length_a     5.64932
_cell_length_b     6.65485
_cell_length_c     6.56917
_cell_angle_alpha  57.68803
_cell_angle_beta   32.58156
_cell_angle_gamma  69.52360
_cell_volume       109.61969
_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 0.00000 1.00000
  Sm1 Sm 0.93370 0.66987 0.73589 1.00000
  Sm2 Sm 0.06630 0.33013 0.26411 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.18526 0.68265 0.21071 1.00000
  H3 H 0.68551 0.27066 0.25173 1.00000
  H4 H 0.31449 0.72934 0.74827 1.00000
  H5 H 0.75735 0.97364 0.51835 1.00000
  H6 H 0.24265 0.02636 0.48165 1.00000
  H7 H 0.81474 0.31735 0.78929 1.00000
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