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Sm2Co17H3

Alexandria ALEX

Alex-ID: agm005268516 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Co17H3
Alex-ID
agm005268516
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.10
ų
Cell a
6.3207
Å
Cell b
6.3207
Å
Cell c
6.3207
Å
α angle
83.58
°
β angle
83.58
°
γ angle
83.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Co17H3
Sm
2.00 · 9.1%
Co
17.00 · 77.3%
H
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.1089
eV/atom
Corrected total energy
-142.6661
eV
Raw total energy
-142.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1876
Total magnetisation
24.1935
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

Sm2Co17 Co SmH2

Computed at

2023-05-08 21:33:58.108353

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: agm005268516).

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 agm005268516
data_agm005268516
_cell_length_a     6.32074
_cell_length_b     6.32074
_cell_length_c     6.32074
_cell_angle_alpha  83.57897
_cell_angle_beta   83.57897
_cell_angle_gamma  83.57896
_cell_volume       248.10138
_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 0.65492 0.65492 0.65492 1.00000
  Sm2 Sm 0.34508 0.34508 0.34508 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.71740 0.28260 0.00000 1.00000
  Co5 Co 0.00000 0.71740 0.28260 1.00000
  Co6 Co 0.28260 0.00000 0.71740 1.00000
  Co7 Co 0.00000 0.28260 0.71740 1.00000
  Co8 Co 0.71740 0.00000 0.28260 1.00000
  Co9 Co 0.28260 0.71740 0.00000 1.00000
  Co10 Co 0.34447 0.34447 0.85618 1.00000
  Co11 Co 0.85618 0.34447 0.34447 1.00000
  Co12 Co 0.34447 0.85618 0.34447 1.00000
  Co13 Co 0.65553 0.65553 0.14382 1.00000
  Co14 Co 0.14382 0.65553 0.65553 1.00000
  Co15 Co 0.65553 0.14382 0.65553 1.00000
  Co16 Co 0.90372 0.90372 0.90372 1.00000
  Co17 Co 0.09628 0.09628 0.09628 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
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