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MnIn2Ni(BRh2)2

Alexandria ALEX

Alex-ID: agm011211706 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
MnIn2Ni(BRh2)2
Alex-ID
agm011211706
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
267.91
ų
Cell a
9.4227
Å
Cell b
9.4227
Å
Cell c
3.0174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn2Ni(BRh2)2
Mn
2.00 · 10.0%
In
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Rh
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.2915
eV/atom
Corrected total energy
-132.3370
eV
Raw total energy
-132.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3706
Total magnetisation
9.1658
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

MnIn5Rh6 InBRh3 Mn3(Ni10B3)2 InRh MnB

Computed at

2024-03-03 01:56:55.520285

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: agm011211706).

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 agm011211706
data_agm011211706
_cell_length_a     9.42267
_cell_length_b     9.42267
_cell_length_c     3.01743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.90746
_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
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  In1 In 0.18425 0.68425 0.00000 1.00000
  In2 In 0.81575 0.31575 0.00000 1.00000
  In3 In 0.68425 0.81575 0.00000 1.00000
  In4 In 0.31575 0.18425 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  B1 B 0.61116 0.11116 0.00000 1.00000
  B2 B 0.38884 0.88884 0.00000 1.00000
  B3 B 0.11116 0.38884 0.00000 1.00000
  B4 B 0.88884 0.61116 0.00000 1.00000
  Rh1 Rh 0.05810 0.22890 0.50000 1.00000
  Rh2 Rh 0.94190 0.77110 0.50000 1.00000
  Rh3 Rh 0.55810 0.27110 0.50000 1.00000
  Rh4 Rh 0.44190 0.72890 0.50000 1.00000
  Rh5 Rh 0.77110 0.05810 0.50000 1.00000
  Rh6 Rh 0.22890 0.94190 0.50000 1.00000
  Rh7 Rh 0.72890 0.55810 0.50000 1.00000
  Rh8 Rh 0.27110 0.44190 0.50000 1.00000
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