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Y4Mn4Co12B3C

Alexandria ALEX

Alex-ID: agm010975997 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Y4Mn4Co12B3C
Alex-ID
agm010975997
Elements
5
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
301.85
ų
Cell a
5.0805
Å
Cell b
5.0805
Å
Cell c
13.5033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Mn4Co12B3C
Y
4.00 · 16.7%
Mn
4.00 · 16.7%
Co
12.00 · 50.0%
B
3.00 · 12.5%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2549
eV/atom
Corrected total energy
-183.3885
eV
Raw total energy
-183.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3814
Total magnetisation
14.5478
μB

Additional Information

Prototype ID

AB3C4D4E12_2_spg187

Decomposition

Y2Co14B Y3(Co4B3)2 Mn2B YCo3 YCoC2

Computed at

2024-04-21 08:17:48.102221

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: agm010975997).

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 agm010975997
data_agm010975997
_cell_length_a     5.08053
_cell_length_b     5.08053
_cell_length_c     13.50328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       301.84727
_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 0.33333 0.66667 0.24903 1.00000
  Y2 Y 0.33333 0.66667 0.75097 1.00000
  Y3 Y 0.33333 0.66667 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.24954 1.00000
  Mn2 Mn 0.66667 0.33333 0.75046 1.00000
  Mn3 Mn 0.00000 0.00000 0.75197 1.00000
  Mn4 Mn 0.00000 0.00000 0.24803 1.00000
  Co1 Co 0.83089 0.66178 0.10041 1.00000
  Co2 Co 0.83332 0.66664 0.60528 1.00000
  Co3 Co 0.33822 0.16911 0.10041 1.00000
  Co4 Co 0.33336 0.16668 0.60528 1.00000
  Co5 Co 0.83089 0.16911 0.10041 1.00000
  Co6 Co 0.83332 0.16668 0.60528 1.00000
  Co7 Co 0.83089 0.66178 0.89959 1.00000
  Co8 Co 0.83332 0.66664 0.39472 1.00000
  Co9 Co 0.33822 0.16911 0.89959 1.00000
  Co10 Co 0.33336 0.16668 0.39472 1.00000
  Co11 Co 0.83089 0.16911 0.89959 1.00000
  Co12 Co 0.83332 0.16668 0.39472 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
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