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Sm2Mn4AlCoB2

Alexandria ALEX

Alex-ID: agm011209730 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Mn4AlCoB2
Alex-ID
agm011209730
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.73
ų
Cell a
9.3219
Å
Cell b
9.3219
Å
Cell c
3.2536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mn4AlCoB2
Sm
4.00 · 20.0%
Mn
8.00 · 40.0%
Al
2.00 · 10.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4293
eV/atom
Formation energy
0.0680
eV/atom
Corrected total energy
-139.3396
eV
Raw total energy
-139.3396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5193
Total magnetisation
21.7009
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Sm7Al7Co6 Sm4AlCo Mn2B Sm5Co2

Computed at

2024-06-28 18:27:10.483699

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: agm011209730).

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 agm011209730
data_agm011209730
_cell_length_a     9.32187
_cell_length_b     9.32187
_cell_length_c     3.25359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.72850
_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 0.18265 0.68265 0.00000 1.00000
  Sm2 Sm 0.81735 0.31735 0.00000 1.00000
  Sm3 Sm 0.68265 0.81735 0.00000 1.00000
  Sm4 Sm 0.31735 0.18265 0.00000 1.00000
  Mn1 Mn 0.06056 0.21632 0.50000 1.00000
  Mn2 Mn 0.93944 0.78368 0.50000 1.00000
  Mn3 Mn 0.56056 0.28368 0.50000 1.00000
  Mn4 Mn 0.43944 0.71632 0.50000 1.00000
  Mn5 Mn 0.78368 0.06056 0.50000 1.00000
  Mn6 Mn 0.21632 0.93944 0.50000 1.00000
  Mn7 Mn 0.71632 0.56056 0.50000 1.00000
  Mn8 Mn 0.28368 0.43944 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  B1 B 0.62150 0.12150 0.00000 1.00000
  B2 B 0.37850 0.87850 0.00000 1.00000
  B3 B 0.12150 0.37850 0.00000 1.00000
  B4 B 0.87850 0.62150 0.00000 1.00000
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