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MnNb2Cu2B2Ir3

Alexandria ALEX

Alex-ID: agm010777077 · Space group: P2/m (#10)

Basic Information

Formula
MnNb2Cu2B2Ir3
Alex-ID
agm010777077
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.22
ų
Cell a
3.3090
Å
Cell b
8.8292
Å
Cell c
8.8043
Å
α angle
90.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Cu2B2Ir3
Mn
2.00 · 10.0%
Nb
4.00 · 20.0%
Cu
4.00 · 20.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-159.3142
eV
Raw total energy
-159.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.2076
Total magnetisation
7.0680
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

NbIr3 MnB NbB Cu

Computed at

2024-06-24 11:52:50.842323

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: agm010777077).

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 agm010777077
data_agm010777077
_cell_length_a     3.30899
_cell_length_b     8.82921
_cell_length_c     8.80433
_cell_angle_alpha  90.21513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.22359
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.67622 0.82545 1.00000
  Nb2 Nb 0.00000 0.32378 0.17455 1.00000
  Nb3 Nb 0.00000 0.18057 0.67676 1.00000
  Nb4 Nb 0.00000 0.81943 0.32324 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.56225 0.28589 1.00000
  Cu4 Cu 0.50000 0.43775 0.71411 1.00000
  B1 B 0.00000 0.11793 0.37587 1.00000
  B2 B 0.00000 0.88207 0.62413 1.00000
  B3 B 0.00000 0.61959 0.12299 1.00000
  B4 B 0.00000 0.38041 0.87701 1.00000
  Ir1 Ir 0.50000 0.06350 0.21528 1.00000
  Ir2 Ir 0.50000 0.93650 0.78472 1.00000
  Ir3 Ir 0.50000 0.28414 0.43661 1.00000
  Ir4 Ir 0.50000 0.71586 0.56339 1.00000
  Ir5 Ir 0.50000 0.21935 0.93290 1.00000
  Ir6 Ir 0.50000 0.78065 0.06710 1.00000
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