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SmDy(Mn11Cr)2

Alexandria ALEX

Alex-ID: agm010591963 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmDy(Mn11Cr)2
Alex-ID
agm010591963
Elements
4
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
324.41
ų
Cell a
6.3526
Å
Cell b
6.3526
Å
Cell c
11.8114
Å
α angle
90.06
°
β angle
90.06
°
γ angle
42.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(Mn11Cr)2
Sm
1.00 · 3.8%
Dy
1.00 · 3.8%
Mn
22.00 · 84.6%
Cr
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-229.6904
eV
Raw total energy
-229.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
31.5492
Total magnetisation
5.1906
μB

Additional Information

Prototype ID

ABC2D22_0_spg8

Decomposition

Sm3Dy5 Sm Mn MnCr15

Computed at

2024-06-24 11:23:21.781210

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: agm010591963).

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 agm010591963
data_agm010591963
_cell_length_a     6.35261
_cell_length_b     6.35261
_cell_length_c     11.81142
_cell_angle_alpha  90.06027
_cell_angle_beta   90.06027
_cell_angle_gamma  42.89017
_cell_volume       324.41090
_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 0.50034 0.50034 0.50039 1.00000
  Dy1 Dy 0.99994 0.99994 0.00002 1.00000
  Mn1 Mn 0.61374 0.61374 0.88685 1.00000
  Mn2 Mn 0.11387 0.11387 0.38569 1.00000
  Mn3 Mn 0.88518 0.88518 0.61434 1.00000
  Mn4 Mn 0.38648 0.38648 0.11229 1.00000
  Mn5 Mn 0.11479 0.11479 0.61633 1.00000
  Mn6 Mn 0.61336 0.61336 0.11174 1.00000
  Mn7 Mn 0.38552 0.38552 0.88689 1.00000
  Mn8 Mn 0.88442 0.88442 0.38316 1.00000
  Mn9 Mn 0.75006 0.24731 0.75249 1.00000
  Mn10 Mn 0.25043 0.74957 0.24858 1.00000
  Mn11 Mn 0.24731 0.75006 0.75249 1.00000
  Mn12 Mn 0.74957 0.25043 0.24858 1.00000
  Mn13 Mn 0.49915 0.00187 0.49896 1.00000
  Mn14 Mn 0.99976 0.50056 0.99932 1.00000
  Mn15 Mn 0.00187 0.49915 0.49896 1.00000
  Mn16 Mn 0.50056 0.99976 0.99932 1.00000
  Mn17 Mn 0.31643 0.31643 0.68488 1.00000
  Mn18 Mn 0.81800 0.81800 0.17900 1.00000
  Mn19 Mn 0.18130 0.18130 0.82046 1.00000
  Mn20 Mn 0.68282 0.68282 0.31467 1.00000
  Mn21 Mn 0.81924 0.81924 0.81805 1.00000
  Mn22 Mn 0.31785 0.31785 0.31797 1.00000
  Cr1 Cr 0.68512 0.68512 0.68441 1.00000
  Cr2 Cr 0.18288 0.18288 0.18417 1.00000
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