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YScMn16(CrCu3)2

Alexandria ALEX

Alex-ID: agm010812423 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
YScMn16(CrCu3)2
Alex-ID
agm010812423
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
340.55
ų
Cell a
6.4171
Å
Cell b
6.4171
Å
Cell c
11.8977
Å
α angle
89.98
°
β angle
89.98
°
γ angle
44.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScMn16(CrCu3)2
Y
1.00 · 3.8%
Sc
1.00 · 3.8%
Mn
16.00 · 61.5%
Cr
2.00 · 7.7%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.1221
eV/atom
Corrected total energy
-200.5395
eV
Raw total energy
-200.5395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.4844
Total magnetisation
1.7855
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

YCu5 Sc2Cu7 YCu2 Mn MnCr15

Computed at

2024-07-13 15:33:51.593647

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: agm010812423).

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 agm010812423
data_agm010812423
_cell_length_a     6.41708
_cell_length_b     6.41708
_cell_length_c     11.89769
_cell_angle_alpha  89.97625
_cell_angle_beta   89.97625
_cell_angle_gamma  44.03462
_cell_volume       340.55013
_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
  Y1 Y 0.00072 0.00072 0.00058 1.00000
  Sc1 Sc 0.50152 0.50152 0.50156 1.00000
  Mn1 Mn 0.61640 0.61640 0.88262 1.00000
  Mn2 Mn 0.11448 0.11448 0.38684 1.00000
  Mn3 Mn 0.88589 0.88589 0.61360 1.00000
  Mn4 Mn 0.38357 0.38357 0.11743 1.00000
  Mn5 Mn 0.11048 0.11048 0.60964 1.00000
  Mn6 Mn 0.61310 0.61310 0.11413 1.00000
  Mn7 Mn 0.38798 0.38798 0.88641 1.00000
  Mn8 Mn 0.89025 0.89025 0.39169 1.00000
  Mn9 Mn 0.74812 0.25035 0.74561 1.00000
  Mn10 Mn 0.24954 0.74872 0.25104 1.00000
  Mn11 Mn 0.25035 0.74812 0.74561 1.00000
  Mn12 Mn 0.74872 0.24954 0.25104 1.00000
  Mn13 Mn 0.49838 0.99724 0.49939 1.00000
  Mn14 Mn 0.99881 0.49869 0.99893 1.00000
  Mn15 Mn 0.99724 0.49838 0.49939 1.00000
  Mn16 Mn 0.49869 0.99881 0.99893 1.00000
  Cr1 Cr 0.67691 0.67691 0.67549 1.00000
  Cr2 Cr 0.17986 0.17986 0.18123 1.00000
  Cu1 Cu 0.32388 0.32388 0.67223 1.00000
  Cu2 Cu 0.82253 0.82253 0.17727 1.00000
  Cu3 Cu 0.17565 0.17565 0.82052 1.00000
  Cu4 Cu 0.67375 0.67375 0.32570 1.00000
  Cu5 Cu 0.82523 0.82523 0.82338 1.00000
  Cu6 Cu 0.32794 0.32794 0.32973 1.00000
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