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Mn3In2Ni(BOs)2

Alexandria ALEX

Alex-ID: agm010847490 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mn3In2Ni(BOs)2
Alex-ID
agm010847490
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
259.50
ų
Cell a
2.9612
Å
Cell b
8.9289
Å
Cell c
9.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3In2Ni(BOs)2
Mn
6.00 · 30.0%
In
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3878
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-146.5864
eV
Raw total energy
-146.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.0618
Total magnetisation
15.7028
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

In3Ni2 Mn2B MnB Os In

Computed at

2024-06-24 11:52:31.269873

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: agm010847490).

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 agm010847490
data_agm010847490
_cell_length_a     2.96115
_cell_length_b     8.92890
_cell_length_c     9.81487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.50337
_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 0.71654 0.41320 1.00000
  Mn2 Mn 0.50000 0.28346 0.58680 1.00000
  Mn3 Mn 0.50000 0.78346 0.91320 1.00000
  Mn4 Mn 0.50000 0.21654 0.08680 1.00000
  Mn5 Mn 0.50000 0.50000 0.00000 1.00000
  Mn6 Mn 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.28975 0.84556 1.00000
  In2 In 0.00000 0.71025 0.15444 1.00000
  In3 In 0.00000 0.78975 0.65444 1.00000
  In4 In 0.00000 0.21025 0.34556 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.89031 0.37222 1.00000
  B2 B 0.00000 0.10969 0.62778 1.00000
  B3 B 0.00000 0.39031 0.12778 1.00000
  B4 B 0.00000 0.60969 0.87222 1.00000
  Os1 Os 0.50000 0.46684 0.27199 1.00000
  Os2 Os 0.50000 0.53316 0.72801 1.00000
  Os3 Os 0.50000 0.96684 0.22801 1.00000
  Os4 Os 0.50000 0.03316 0.77199 1.00000
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