Navigation

HEAS Data Platform · Materials Science Database

SmHoMn2(Cr8Fe3)2

Alexandria ALEX

Alex-ID: agm010646906 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmHoMn2(Cr8Fe3)2
Alex-ID
agm010646906
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
334.13
ų
Cell a
6.4360
Å
Cell b
6.4360
Å
Cell c
12.0023
Å
α angle
90.09
°
β angle
90.09
°
γ angle
42.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoMn2(Cr8Fe3)2
Sm
1.00 · 3.8%
Ho
1.00 · 3.8%
Mn
2.00 · 7.7%
Cr
16.00 · 61.5%
Fe
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
0.1419
eV/atom
Corrected total energy
-228.7014
eV
Raw total energy
-228.7014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
21.3528
Total magnetisation
9.4153
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Ho5Fe19 MnCr15 Sm Mn CrFe11

Computed at

2024-06-24 11:23:22.633230

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: agm010646906).

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 agm010646906
data_agm010646906
_cell_length_a     6.43604
_cell_length_b     6.43604
_cell_length_c     12.00234
_cell_angle_alpha  90.09446
_cell_angle_beta   90.09446
_cell_angle_gamma  42.22725
_cell_volume       334.13310
_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 0.50003 0.50003 0.49997 1.00000
  Ho1 Ho 0.00006 0.00006 0.99992 1.00000
  Mn1 Mn 0.68372 0.68372 0.31504 1.00000
  Mn2 Mn 0.18330 0.18330 0.81784 1.00000
  Cr1 Cr 0.61619 0.61619 0.11587 1.00000
  Cr2 Cr 0.11751 0.11751 0.61867 1.00000
  Cr3 Cr 0.88190 0.88190 0.38183 1.00000
  Cr4 Cr 0.38347 0.38347 0.88455 1.00000
  Cr5 Cr 0.11758 0.11758 0.38169 1.00000
  Cr6 Cr 0.61638 0.61638 0.88450 1.00000
  Cr7 Cr 0.38284 0.38284 0.11644 1.00000
  Cr8 Cr 0.88153 0.88153 0.61915 1.00000
  Cr9 Cr 0.24956 0.74964 0.24834 1.00000
  Cr10 Cr 0.75012 0.24941 0.75143 1.00000
  Cr11 Cr 0.74964 0.24956 0.24834 1.00000
  Cr12 Cr 0.24941 0.75012 0.75143 1.00000
  Cr13 Cr 0.99994 0.50022 0.50032 1.00000
  Cr14 Cr 0.49999 0.00029 0.00034 1.00000
  Cr15 Cr 0.50022 0.99994 0.50032 1.00000
  Cr16 Cr 0.00029 0.49999 0.00034 1.00000
  Fe1 Fe 0.31772 0.31772 0.31761 1.00000
  Fe2 Fe 0.81858 0.81858 0.82043 1.00000
  Fe3 Fe 0.18045 0.18045 0.18038 1.00000
  Fe4 Fe 0.68135 0.68135 0.68329 1.00000
  Fe5 Fe 0.81935 0.81935 0.17955 1.00000
  Fe6 Fe 0.31886 0.31886 0.68240 1.00000
Get direct link