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SmFe2CoH8

Alexandria ALEX

Alex-ID: agm007458359 · Space group: R-3 (#148)

Basic Information

Formula
SmFe2CoH8
Alex-ID
agm007458359
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
88.87
ų
Cell a
4.3813
Å
Cell b
4.3806
Å
Cell c
5.9126
Å
α angle
111.69
°
β angle
89.95
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe2CoH8
Sm
1.00 · 8.3%
Fe
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-57.3989
eV
Raw total energy
-57.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.4811
Total magnetisation
2.9063
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

FeH SmCoH6

Computed at

2024-04-17 19:37:58.594816

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: agm007458359).

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 agm007458359
data_agm007458359
_cell_length_a     4.38134
_cell_length_b     4.38060
_cell_length_c     5.91255
_cell_angle_alpha  111.69324
_cell_angle_beta   89.95452
_cell_angle_gamma  120.02650
_cell_volume       88.86651
_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 0.00000 0.50000 1.00000
  Fe1 Fe 0.69744 0.39489 0.09327 1.00000
  Fe2 Fe 0.30256 0.60511 0.90673 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64947 0.95617 0.85616 1.00000
  H2 H 0.69284 0.79184 0.14352 1.00000
  H3 H 0.35053 0.04383 0.14384 1.00000
  H4 H 0.30716 0.20816 0.85648 1.00000
  H5 H 0.80003 0.60121 0.40117 1.00000
  H6 H 0.19997 0.39879 0.59883 1.00000
  H7 H 0.09909 0.45024 0.14396 1.00000
  H8 H 0.90091 0.54976 0.85604 1.00000
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