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Mn(Cr3B2)3

Alexandria ALEX

Alex-ID: agm023720573 · Space group: I4/m (#87)

Basic Information

Formula
Mn(Cr3B2)3
Alex-ID
agm023720573
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
146.05
ų
Cell a
6.2883
Å
Cell b
6.2883
Å
Cell c
6.2883
Å
α angle
129.05
°
β angle
129.05
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Cr3B2)3
Mn
1.00 · 6.3%
Cr
9.00 · 56.3%
B
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.4302
eV/atom
Corrected total energy
-142.7281
eV
Raw total energy
-142.7281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.2155
Total magnetisation
1.2894
μB

Additional Information

Prototype ID

AB6C9_20_spg87

Decomposition

Cr5B3 Mn2B CrB

Computed at

2024-11-14 03:07:45.773666

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: agm023720573).

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 agm023720573
data_agm023720573
_cell_length_a     6.28832
_cell_length_b     6.28832
_cell_length_c     6.28832
_cell_angle_alpha  129.05061
_cell_angle_beta   129.05061
_cell_angle_gamma  74.92915
_cell_volume       146.04976
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.52341 0.02522 0.84224 1.00000
  Cr2 Cr 0.18299 0.68117 0.15776 1.00000
  Cr3 Cr 0.02522 0.18299 0.50181 1.00000
  Cr4 Cr 0.68117 0.52341 0.49819 1.00000
  Cr5 Cr 0.47659 0.97478 0.15776 1.00000
  Cr6 Cr 0.81701 0.31883 0.84224 1.00000
  Cr7 Cr 0.97478 0.81701 0.49819 1.00000
  Cr8 Cr 0.31883 0.47659 0.50181 1.00000
  Cr9 Cr 0.50000 0.50000 0.00000 1.00000
  B1 B 0.88354 0.37933 0.26287 1.00000
  B2 B 0.11646 0.62067 0.73713 1.00000
  B3 B 0.37933 0.11646 0.49579 1.00000
  B4 B 0.62067 0.88354 0.50421 1.00000
  B5 B 0.25078 0.25078 0.00000 1.00000
  B6 B 0.74922 0.74922 0.00000 1.00000
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