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Mn2NiB2RuPt4

Alexandria ALEX

Alex-ID: agm011346239 · Space group: P2/m (#10)

Basic Information

Formula
Mn2NiB2RuPt4
Alex-ID
agm011346239
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.67
ų
Cell a
3.1054
Å
Cell b
9.2205
Å
Cell c
9.2088
Å
α angle
89.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NiB2RuPt4
Mn
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ru
2.00 · 10.0%
Pt
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-145.8159
eV
Raw total energy
-145.8159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.6496
Total magnetisation
18.7538
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

Mn2Ni2BPt4 Mn2NiPt3 Mn2BPt6 MnB BRu

Computed at

2024-06-24 11:52:06.105294

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: agm011346239).

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 agm011346239
data_agm011346239
_cell_length_a     3.10538
_cell_length_b     9.22050
_cell_length_c     9.20877
_cell_angle_alpha  89.63921
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.67108
_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 0.66039 0.30903 1.00000
  Mn2 Mn 0.00000 0.33961 0.69097 1.00000
  Mn3 Mn 0.00000 0.17687 0.18446 1.00000
  Mn4 Mn 0.00000 0.82313 0.81554 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.13307 0.87040 1.00000
  B2 B 0.00000 0.86693 0.12960 1.00000
  B3 B 0.00000 0.62535 0.63766 1.00000
  B4 B 0.00000 0.37465 0.36234 1.00000
  Ru1 Ru 0.50000 0.57547 0.78814 1.00000
  Ru2 Ru 0.50000 0.42453 0.21186 1.00000
  Pt1 Pt 0.50000 0.07965 0.71087 1.00000
  Pt2 Pt 0.50000 0.92035 0.28913 1.00000
  Pt3 Pt 0.50000 0.28758 0.93685 1.00000
  Pt4 Pt 0.50000 0.71242 0.06315 1.00000
  Pt5 Pt 0.50000 0.21392 0.43375 1.00000
  Pt6 Pt 0.50000 0.78608 0.56625 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
  Pt8 Pt 0.50000 0.00000 0.00000 1.00000
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