Mn4Al27Co2

Alexandria ALEX

Alex-ID: agm007905024 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn4Al27Co2

Alex-ID

agm007905024

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,040.56

Å³

Cell a

6.4244

Cell b

6.1369

Cell c

26.4815

α angle

85.32

β angle

90.37

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn4Al27Co2

8.00 · 12.1%

54.00 · 81.8%

4.00 · 6.1%

Energy & Stability

Energy above hull

0.0452

eV/atom

Formation energy

-0.2011

eV/atom

Corrected total energy

-317.3835

Raw total energy

-317.3836

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0084

DOS at Fermi level

25.4947

Total magnetisation

0.0020

μB

Additional Information

Prototype ID

A2B4C27_0_spg1

Decomposition

MnAl6 Al9Co2 Mn4Al11

Computed at

2024-08-25 06:19:24.905377

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: agm007905024).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007905024
data_agm007905024
_cell_length_a     6.42439
_cell_length_b     6.13693
_cell_length_c     26.48150
_cell_angle_alpha  85.32241
_cell_angle_beta   90.36565
_cell_angle_gamma  90.09945
_cell_volume       1040.56134
_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
  Mn1 Mn 0.62368 0.26462 0.55602 1.00000
  Mn2 Mn 0.62002 0.26243 0.89032 1.00000
  Mn3 Mn 0.87904 0.26170 0.05582 1.00000
  Mn4 Mn 0.88658 0.26664 0.38754 1.00000
  Mn5 Mn 0.88258 0.26409 0.72149 1.00000
  Mn6 Mn 0.38015 0.73431 0.11307 1.00000
  Mn7 Mn 0.38827 0.73973 0.44402 1.00000
  Mn8 Mn 0.38386 0.73832 0.77868 1.00000
  Al1 Al 0.79698 0.91150 0.24128 1.00000
  Al2 Al 0.81566 0.92407 0.57251 1.00000
  Al3 Al 0.81310 0.92238 0.90642 1.00000
  Al4 Al 0.29649 0.08968 0.25899 1.00000
  Al5 Al 0.30459 0.08340 0.59232 1.00000
  Al6 Al 0.30050 0.08173 0.92646 1.00000
  Al7 Al 0.16018 0.03842 0.09088 1.00000
  Al8 Al 0.16485 0.04327 0.42371 1.00000
  Al9 Al 0.16094 0.04049 0.75756 1.00000
  Al10 Al 0.65726 0.95937 0.07757 1.00000
  Al11 Al 0.66872 0.96015 0.40922 1.00000
  Al12 Al 0.66125 0.96171 0.74339 1.00000
  Al13 Al 0.47023 0.59829 0.25831 1.00000
  Al14 Al 0.45703 0.58440 0.59210 1.00000
  Al15 Al 0.45362 0.58303 0.92602 1.00000
  Al16 Al 0.97023 0.40199 0.24191 1.00000
  Al17 Al 0.97567 0.40222 0.57496 1.00000
  Al18 Al 0.97208 0.40075 0.90874 1.00000
  Al19 Al 0.56826 0.45047 0.07541 1.00000
  Al20 Al 0.57536 0.45030 0.40904 1.00000
  Al21 Al 0.57125 0.45225 0.74153 1.00000
  Al22 Al 0.06870 0.55039 0.09120 1.00000
  Al23 Al 0.07587 0.55462 0.42359 1.00000
  Al24 Al 0.07221 0.55283 0.75749 1.00000
  Al25 Al 0.31928 0.39803 0.17289 1.00000
  Al26 Al 0.32498 0.39873 0.50458 1.00000
  Al27 Al 0.32230 0.39692 0.83841 1.00000
  Al28 Al 0.82259 0.60215 0.32705 1.00000
  Al29 Al 0.81863 0.59967 0.65883 1.00000
  Al30 Al 0.81454 0.59729 0.99284 1.00000
  Al31 Al 0.68999 0.61126 0.16839 1.00000
  Al32 Al 0.69497 0.61382 0.50076 1.00000
  Al33 Al 0.69104 0.61140 0.83447 1.00000
  Al34 Al 0.18773 0.38530 0.00048 1.00000
  Al35 Al 0.19397 0.38901 0.33178 1.00000
  Al36 Al 0.19160 0.38735 0.66666 1.00000
  Al37 Al 0.11111 0.77714 0.18345 1.00000
  Al38 Al 0.11965 0.77243 0.51569 1.00000
  Al39 Al 0.11642 0.76992 0.84978 1.00000
  Al40 Al 0.61406 0.22270 0.31692 1.00000
  Al41 Al 0.61498 0.21875 0.65064 1.00000
  Al42 Al 0.61071 0.21592 0.98486 1.00000
  Al43 Al 0.87129 0.21274 0.15252 1.00000
  Al44 Al 0.87586 0.22383 0.48470 1.00000
  Al45 Al 0.87000 0.22179 0.81837 1.00000
  Al46 Al 0.37307 0.78213 0.01508 1.00000
  Al47 Al 0.37623 0.78883 0.34756 1.00000
  Al48 Al 0.37581 0.78455 0.68113 1.00000
  Al49 Al 0.48768 0.98563 0.17309 1.00000
  Al50 Al 0.49249 0.99555 0.50344 1.00000
  Al51 Al 0.48881 0.99300 0.83789 1.00000
  Al52 Al 0.99063 0.01296 0.99482 1.00000
  Al53 Al 0.99140 0.01403 0.32760 1.00000
  Al54 Al 0.99498 0.01483 0.66086 1.00000
  Co1 Co 0.12091 0.73831 0.27762 1.00000
  Co2 Co 0.12056 0.73711 0.61119 1.00000
  Co3 Co 0.11700 0.73501 0.94544 1.00000
  Co4 Co 0.61950 0.26234 0.22265 1.00000

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