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Mn2CoRe2

Alexandria ALEX

Alex-ID: agm002996258 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn2CoRe2
Alex-ID
agm002996258
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
134.51
ų
Cell a
7.0680
Å
Cell b
7.0680
Å
Cell c
2.6926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CoRe2
Re
4.00 · 40.0%
Mn
4.00 · 40.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5325
eV/atom
Formation energy
0.4346
eV/atom
Corrected total energy
-96.3723
eV
Raw total energy
-96.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.1781
Total magnetisation
0.0284
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

CoRe Mn2Re

Computed at

2016-12-03 14:00:10

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: agm002996258).

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 agm002996258
data_agm002996258
_cell_length_a     7.06799
_cell_length_b     7.06799
_cell_length_c     2.69258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.51190
_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
  Re1 Re 0.36473 0.86473 0.00000 1.00000
  Re2 Re 0.86473 0.63527 0.00000 1.00000
  Re3 Re 0.63527 0.13527 0.00000 1.00000
  Re4 Re 0.13527 0.36473 0.00000 1.00000
  Mn1 Mn 0.16425 0.66425 0.50000 1.00000
  Mn2 Mn 0.66425 0.83575 0.50000 1.00000
  Mn3 Mn 0.83575 0.33575 0.50000 1.00000
  Mn4 Mn 0.33575 0.16425 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
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