Navigation

HEAS Data Platform · Materials Science Database

SmMg2Ni9

Alexandria ALEX

Alex-ID: agm005266500 · Space group: R-3m (#166)

Basic Information

Formula
SmMg2Ni9
Alex-ID
agm005266500
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.11
ų
Cell a
8.3436
Å
Cell b
8.3436
Å
Cell c
8.3436
Å
α angle
34.02
°
β angle
34.02
°
γ angle
34.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg2Ni9
Sm
1.00 · 8.3%
Mg
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2647
eV/atom
Corrected total energy
-63.1437
eV
Raw total energy
-63.1437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8964
Total magnetisation
0.8332
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

SmMg2Ni9

Computed at

2023-04-21 15:55:51.867042

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: agm005266500).

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 agm005266500
data_agm005266500
_cell_length_a     8.34360
_cell_length_b     8.34360
_cell_length_c     8.34360
_cell_angle_alpha  34.02385
_cell_angle_beta   34.02385
_cell_angle_gamma  34.02385
_cell_volume       162.10551
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.85593 0.85593 0.85593 1.00000
  Mg2 Mg 0.14407 0.14407 0.14407 1.00000
  Ni1 Ni 0.66646 0.66646 0.66646 1.00000
  Ni2 Ni 0.08245 0.58608 0.58608 1.00000
  Ni3 Ni 0.41392 0.91755 0.41392 1.00000
  Ni4 Ni 0.58608 0.58608 0.08245 1.00000
  Ni5 Ni 0.91755 0.41392 0.41392 1.00000
  Ni6 Ni 0.33354 0.33354 0.33354 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.41392 0.41392 0.91755 1.00000
  Ni9 Ni 0.58608 0.08245 0.58608 1.00000
Get direct link