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Sm8MnH4

Alexandria ALEX

Alex-ID: agm098090217 · Space group: P1 (#1)

Basic Information

Formula
Sm8MnH4
Alex-ID
agm098090217
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.19
ų
Cell a
3.6150
Å
Cell b
9.6854
Å
Cell c
9.5726
Å
α angle
60.67
°
β angle
89.95
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8MnH4
Sm
8.00 · 61.5%
Mn
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.1474
eV/atom
Corrected total energy
-61.8328
eV
Raw total energy
-61.8328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.8373
Total magnetisation
2.6248
μB

Additional Information

Prototype ID

AB4C8_1792_spg6

Decomposition

Sm Mn SmH2

Computed at

2025-06-15 15:47:37

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: agm098090217).

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 agm098090217
data_agm098090217
_cell_length_a     3.61496
_cell_length_b     9.68544
_cell_length_c     9.57262
_cell_angle_alpha  60.67047
_cell_angle_beta   89.94819
_cell_angle_gamma  89.50385
_cell_volume       292.18614
_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 0.76982 0.00876 0.26611 1.00000
  Sm2 Sm 0.75715 0.71790 0.99861 1.00000
  Sm3 Sm 0.77066 0.66166 0.65704 1.00000
  Sm4 Sm 0.76896 0.28548 0.67912 1.00000
  Sm5 Sm 0.26824 0.64764 0.35253 1.00000
  Sm6 Sm 0.26264 0.32852 0.31070 1.00000
  Sm7 Sm 0.28313 0.34590 0.95803 1.00000
  Sm8 Sm 0.26712 0.98243 0.64041 1.00000
  Mn1 Mn 0.23563 0.00153 0.97895 1.00000
  H1 H 0.81221 0.17070 0.97076 1.00000
  H2 H 0.76596 0.28659 0.16371 1.00000
  H3 H 0.27182 0.48274 0.65883 1.00000
  H4 H 0.26665 0.08015 0.36520 1.00000
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