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Sm(CrH3)2

Alexandria ALEX

Alex-ID: agm006607366 · Space group: P-1 (#2)

Basic Information

Formula
Sm(CrH3)2
Alex-ID
agm006607366
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.56
ų
Cell a
3.7035
Å
Cell b
4.2060
Å
Cell c
6.1124
Å
α angle
94.42
°
β angle
108.78
°
γ angle
116.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(CrH3)2
Sm
1.00 · 11.1%
Cr
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.1951
eV/atom
Corrected total energy
-45.1643
eV
Raw total energy
-45.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3829_spg71

Decomposition

CrH SmH3 H2

Computed at

2024-05-29 07:12:48.669576

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: agm006607366).

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 agm006607366
data_agm006607366
_cell_length_a     3.70347
_cell_length_b     4.20595
_cell_length_c     6.11239
_cell_angle_alpha  94.41865
_cell_angle_beta   108.77585
_cell_angle_gamma  116.88204
_cell_volume       77.55989
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.87858 0.67123 0.07406 1.00000
  Cr2 Cr 0.12142 0.32877 0.92594 1.00000
  H1 H 0.44455 0.74012 0.13855 1.00000
  H2 H 0.55545 0.25988 0.86145 1.00000
  H3 H 0.70118 0.85972 0.85744 1.00000
  H4 H 0.09717 0.80032 0.38885 1.00000
  H5 H 0.29882 0.14028 0.14256 1.00000
  H6 H 0.90283 0.19968 0.61115 1.00000
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