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SmMnH6

Alexandria ALEX

Alex-ID: agm077683522 · Space group: Cmcm (#63)

Basic Information

Formula
SmMnH6
Alex-ID
agm077683522
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.25
ų
Cell a
6.0316
Å
Cell b
6.0316
Å
Cell c
4.4578
Å
α angle
89.99
°
β angle
90.01
°
γ angle
44.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMnH6
Sm
2.00 · 12.5%
Mn
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4238
eV/atom
Corrected total energy
-73.4437
eV
Raw total energy
-73.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
2.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1554_spg63

Decomposition

SmMnH6

Computed at

2025-01-09 15:00:10

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: agm077683522).

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 agm077683522
data_agm077683522
_cell_length_a     6.03160
_cell_length_b     6.03160
_cell_length_c     4.45784
_cell_angle_alpha  89.98992
_cell_angle_beta   90.01008
_cell_angle_gamma  44.28978
_cell_volume       113.24644
_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 0.85716 0.85716 0.25000 1.00000
  Sm2 Sm 0.14284 0.14284 0.75000 1.00000
  Mn1 Mn 0.41012 0.41012 0.75000 1.00000
  Mn2 Mn 0.58988 0.58988 0.25000 1.00000
  H1 H 0.70453 0.29574 0.99989 1.00000
  H2 H 0.29547 0.70426 0.00011 1.00000
  H3 H 0.29574 0.70453 0.50011 1.00000
  H4 H 0.70426 0.29547 0.49989 1.00000
  H5 H 0.34661 0.96221 0.25013 1.00000
  H6 H 0.65339 0.03779 0.74987 1.00000
  H7 H 0.96221 0.34661 0.24987 1.00000
  H8 H 0.03779 0.65339 0.75013 1.00000
  H9 H 0.67669 0.67743 0.96795 1.00000
  H10 H 0.32331 0.32257 0.03205 1.00000
  H11 H 0.67743 0.67669 0.53205 1.00000
  H12 H 0.32257 0.32331 0.46795 1.00000
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