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NaSm6CoBr12

Alexandria ALEX

Alex-ID: agm022304780 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NaSm6CoBr12
Alex-ID
agm022304780
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
687.41
ų
Cell a
9.3745
Å
Cell b
9.3745
Å
Cell c
9.3745
Å
α angle
106.93
°
β angle
106.93
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm6CoBr12
Na
1.00 · 5.0%
Sm
6.00 · 30.0%
Co
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6042
eV/atom
Corrected total energy
-88.9434
eV
Raw total energy
-88.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1146
Total magnetisation
2.0509
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

NaSm6CoBr12

Computed at

2024-09-05 00:02:19.799005

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: agm022304780).

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 agm022304780
data_agm022304780
_cell_length_a     9.37449
_cell_length_b     9.37449
_cell_length_c     9.37449
_cell_angle_alpha  106.92976
_cell_angle_beta   106.92976
_cell_angle_gamma  106.92976
_cell_volume       687.41145
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.47331 0.39220 0.18728 1.00000
  Sm2 Sm 0.60780 0.81272 0.52669 1.00000
  Sm3 Sm 0.18728 0.47331 0.39220 1.00000
  Sm4 Sm 0.39220 0.18728 0.47331 1.00000
  Sm5 Sm 0.52669 0.60780 0.81272 1.00000
  Sm6 Sm 0.81272 0.52669 0.60780 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.13239 0.35048 0.04877 1.00000
  Br2 Br 0.95123 0.86761 0.64952 1.00000
  Br3 Br 0.71848 0.18154 0.57375 1.00000
  Br4 Br 0.64952 0.95123 0.86761 1.00000
  Br5 Br 0.04877 0.13239 0.35048 1.00000
  Br6 Br 0.18154 0.57375 0.71848 1.00000
  Br7 Br 0.86761 0.64952 0.95123 1.00000
  Br8 Br 0.28152 0.81846 0.42625 1.00000
  Br9 Br 0.35048 0.04877 0.13239 1.00000
  Br10 Br 0.42625 0.28152 0.81846 1.00000
  Br11 Br 0.81846 0.42625 0.28152 1.00000
  Br12 Br 0.57375 0.71848 0.18154 1.00000
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