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Y2Mn2AlCo5

Alexandria ALEX

Alex-ID: agm005135833 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Mn2AlCo5
Alex-ID
agm005135833
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
295.70
ų
Cell a
3.2659
Å
Cell b
9.5153
Å
Cell c
9.5153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn2AlCo5
Y
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-141.4185
eV
Raw total energy
-141.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
20.7973
Total magnetisation
17.0062
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Y3Co4 MnAlCo2 YCo3 Mn

Computed at

2022-07-14 12:18:22.695886

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: agm005135833).

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 agm005135833
data_agm005135833
_cell_length_a     3.26593
_cell_length_b     9.51531
_cell_length_c     9.51531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.70091
_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 0.00000 0.67771 0.17771 1.00000
  Y2 Y 0.00000 0.32229 0.82229 1.00000
  Y3 Y 0.00000 0.17771 0.32229 1.00000
  Y4 Y 0.00000 0.82229 0.67771 1.00000
  Mn1 Mn 0.00000 0.12278 0.62278 1.00000
  Mn2 Mn 0.00000 0.87722 0.37722 1.00000
  Mn3 Mn 0.00000 0.62278 0.87722 1.00000
  Mn4 Mn 0.00000 0.37722 0.12278 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.20207 0.05890 1.00000
  Co2 Co 0.50000 0.79793 0.94110 1.00000
  Co3 Co 0.50000 0.05890 0.79793 1.00000
  Co4 Co 0.50000 0.70207 0.44110 1.00000
  Co5 Co 0.50000 0.94110 0.20207 1.00000
  Co6 Co 0.50000 0.29793 0.55890 1.00000
  Co7 Co 0.50000 0.55890 0.70207 1.00000
  Co8 Co 0.50000 0.44110 0.29793 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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