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SmSc2U(Cr8Co3)2

Alexandria ALEX

Alex-ID: agm010648628 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmSc2U(Cr8Co3)2
Alex-ID
agm010648628
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
347.65
ų
Cell a
6.3077
Å
Cell b
6.3077
Å
Cell c
12.4916
Å
α angle
91.51
°
β angle
91.51
°
γ angle
44.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc2U(Cr8Co3)2
Sm
1.00 · 3.8%
Sc
2.00 · 7.7%
U
1.00 · 3.8%
Cr
16.00 · 61.5%
Co
6.00 · 23.1%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
0.1985
eV/atom
Corrected total energy
-220.2313
eV
Raw total energy
-220.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
33.9539
Total magnetisation
1.7469
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Sm4UCo4 UCo3 ScCo2 Cr UCo

Computed at

2024-06-01 19:07:27.641810

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: agm010648628).

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 agm010648628
data_agm010648628
_cell_length_a     6.30766
_cell_length_b     6.30766
_cell_length_c     12.49163
_cell_angle_alpha  91.50975
_cell_angle_beta   91.50975
_cell_angle_gamma  44.40958
_cell_volume       347.65018
_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 0.50253 0.50253 0.50728 1.00000
  Sc1 Sc 0.72622 0.72622 0.25872 1.00000
  Sc2 Sc 0.21938 0.21938 0.80884 1.00000
  U1 U 0.99856 0.99856 0.95255 1.00000
  Cr1 Cr 0.55844 0.55844 0.09317 1.00000
  Cr2 Cr 0.09890 0.09890 0.60462 1.00000
  Cr3 Cr 0.90743 0.90743 0.41832 1.00000
  Cr4 Cr 0.41852 0.41852 0.94713 1.00000
  Cr5 Cr 0.11777 0.11777 0.38048 1.00000
  Cr6 Cr 0.61917 0.61917 0.88329 1.00000
  Cr7 Cr 0.34645 0.34645 0.15108 1.00000
  Cr8 Cr 0.87584 0.87584 0.62782 1.00000
  Cr9 Cr 0.24184 0.72781 0.26614 1.00000
  Cr10 Cr 0.73911 0.24967 0.75001 1.00000
  Cr11 Cr 0.72781 0.24184 0.26614 1.00000
  Cr12 Cr 0.24967 0.73911 0.75001 1.00000
  Cr13 Cr 0.98653 0.50540 0.50135 1.00000
  Cr14 Cr 0.49028 0.98282 0.01942 1.00000
  Cr15 Cr 0.50540 0.98653 0.50135 1.00000
  Cr16 Cr 0.98282 0.49028 0.01942 1.00000
  Co1 Co 0.31716 0.31716 0.34371 1.00000
  Co2 Co 0.82062 0.82062 0.83839 1.00000
  Co3 Co 0.13231 0.13231 0.16493 1.00000
  Co4 Co 0.67419 0.67419 0.68069 1.00000
  Co5 Co 0.91051 0.91051 0.11453 1.00000
  Co6 Co 0.31879 0.31879 0.65219 1.00000
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