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Mn4Cr2FeCoB2

Alexandria ALEX

Alex-ID: agm011156546 · Space group: P2/m (#10)

Basic Information

Formula
Mn4Cr2FeCoB2
Alex-ID
agm011156546
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.58
ų
Cell a
2.8136
Å
Cell b
8.5505
Å
Cell c
8.4629
Å
α angle
89.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cr2FeCoB2
Mn
8.00 · 40.0%
Cr
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.1158
eV/atom
Corrected total energy
-172.0484
eV
Raw total energy
-172.0484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
14.0568
Total magnetisation
5.9160
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

Mn2B Mn2CrB MnCrB Mn3CrCo2 Fe4Co3

Computed at

2024-06-28 19:27:09.072379

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: agm011156546).

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 agm011156546
data_agm011156546
_cell_length_a     2.81362
_cell_length_b     8.55053
_cell_length_c     8.46287
_cell_angle_alpha  89.24236
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.58143
_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 0.50000 0.07396 0.21072 1.00000
  Mn2 Mn 0.50000 0.92604 0.78928 1.00000
  Mn3 Mn 0.50000 0.28819 0.43105 1.00000
  Mn4 Mn 0.50000 0.71181 0.56895 1.00000
  Mn5 Mn 0.50000 0.21249 0.92892 1.00000
  Mn6 Mn 0.50000 0.78751 0.07108 1.00000
  Mn7 Mn 0.50000 0.50000 0.00000 1.00000
  Mn8 Mn 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.67508 0.82548 1.00000
  Cr2 Cr 0.00000 0.32492 0.17452 1.00000
  Cr3 Cr 0.00000 0.17223 0.67643 1.00000
  Cr4 Cr 0.00000 0.82777 0.32357 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.57082 0.28706 1.00000
  Co2 Co 0.50000 0.42918 0.71294 1.00000
  B1 B 0.00000 0.12428 0.37516 1.00000
  B2 B 0.00000 0.87572 0.62484 1.00000
  B3 B 0.00000 0.62231 0.12502 1.00000
  B4 B 0.00000 0.37769 0.87498 1.00000
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